给老爷机离线安装CP2K-2022.2的笔记

qiushima

问下就是我卡在安装libinit步骤，我等了2小时还在安装，这个是怎么回事呀

冰释之川

qiushima 发表于 2023-4-26 00:39
问下就是我卡在安装libinit步骤，我等了2小时还在安装，这个是怎么回事呀

没报错就等着

Weldingspock

您好，我编译成功后跑您主楼里benchmarks/QS/H2O-32.inp的测试文件，最后电子步显示不收敛，报错信息我放到附件信息里了，能麻烦您看一下嘛

1.   Total energy:                                              -550.51857735441945
   
2. 
   
3. *** WARNING in qs_scf.F:598 :: SCF run NOT converged ***
   
4. 
   
5. 
   
6. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
   
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8. Backtrace for this error:
   
9. 
   
10. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
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12. Backtrace for this error:
    
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14. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
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16. Backtrace for this error:
    
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18. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
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20. Backtrace for this error:
    
21. 
    
22. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
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24. Backtrace for this error:
    
25. 
    
26. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
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28. Backtrace for this error:
    
29. 
    
30. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
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32. Backtrace for this error:
    
33. 
    
34. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
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36. Backtrace for this error:
    
37. 
    
38. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
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40. Backtrace for this error:
    
41. 
    
42. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
43. 
    
44. Backtrace for this error:
    
45. 
    
46. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
47. 
    
48. Backtrace for this error:
    
49. 
    
50. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
51. 
    
52. Backtrace for this error:
    
53. 
    
54. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
55. 
    
56. Backtrace for this error:
    
57. 
    
58. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
59. 
    
60. Backtrace for this error:
    
61. 
    
62. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
63. 
    
64. Backtrace for this error:
    
65. 
    
66. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
67. 
    
68. Backtrace for this error:
    
69. 
    
70. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
71. 
    
72. Backtrace for this error:
    
73. 
    
74. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
75. 
    
76. Backtrace for this error:
    
77. 
    
78. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
79. 
    
80. Backtrace for this error:
    
81. 
    
82. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
83. 
    
84. Backtrace for this error:
    
85. 
    
86. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
87. 
    
88. Backtrace for this error:
    
89. 
    
90. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
91. 
    
92. Backtrace for this error:
    
93. 
    
94. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
95. 
    
96. Backtrace for this error:
    
97. 
    
98. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
99. 
    
100. Backtrace for this error:
     
101. 
     
102. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
     
103. 
     
104. Backtrace for this error:
     
105. 
     
106. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
     
107. 
     
108. Backtrace for this error:
     
109. 
     
110. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
     
111. 
     
112. Backtrace for this error:
     
113. 
     
114. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
     
115. 
     
116. Backtrace for this error:
     
117. 
     
118. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
     
119. 
     
120. Backtrace for this error:
     
121. 
     
122. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
     
123. 
     
124. Backtrace for this error:
     
125. 
     
126. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
     
127. 
     
128. Backtrace for this error:
     
129. 
     
130. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
     
131. 
     
132. Backtrace for this error:
     
133. #0  0x14ef38b54d21 in ???
     
134. #1  0x14ef38b53ef5 in ???
     
135. #2  0x14ef3874808f in ???
     
136.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
137. #0  0x14fa394b5d21 in ???
     
138. #1  0x14fa394b4ef5 in ???
     
139. #2  0x14fa390a908f in ???
     
140.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
141. #3  0x14fa40c4bb1c in ompi_comm_invalid
     
142.         at ../../../../ompi/communicator/communicator.h:341
     
143. #4  0x14fa40c4bb1c in PMPI_Comm_size
     
144.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
145. #5  0x14fa397875b9 in ???
     
146. #6  0x14fa409ffb8b in ???
     
147. #7  0x14fa40a64ef6 in ???
     
148. #0  0x150df71d4d21 in ???
     
149. #1  0x150df71d3ef5 in ???
     
150. #2  0x150df6dc808f in ???
     
151.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
152. #3  0x150dfe96ab1c in ompi_comm_invalid
     
153.         at ../../../../ompi/communicator/communicator.h:341
     
154. #4  0x150dfe96ab1c in PMPI_Comm_size
     
155.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
156. #5  0x150df74a65b9 in ???
     
157. #6  0x150dfe71eb8b in ???
     
158. #7  0x150dfe783ef6 in ???
     
159. #0  0x14d177c99d21 in ???
     
160. #1  0x14d177c98ef5 in ???
     
161. #2  0x14d17788d08f in ???
     
162.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
163. #3  0x14d17f42fb1c in ompi_comm_invalid
     
164.         at ../../../../ompi/communicator/communicator.h:341
     
165. #4  0x14d17f42fb1c in PMPI_Comm_size
     
166.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
167. #5  0x14d177f6b5b9 in ???
     
168. #6  0x14d17f1e3b8b in ???
     
169. #7  0x14d17f248ef6 in ???
     
170. #0  0x151aac871d21 in ???
     
171. #1  0x151aac870ef5 in ???
     
172. #2  0x151aac46508f in ???
     
173.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
174. #3  0x151ab4007b1c in ompi_comm_invalid
     
175.         at ../../../../ompi/communicator/communicator.h:341
     
176. #4  0x151ab4007b1c in PMPI_Comm_size
     
177.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
178. #5  0x151aacb435b9 in ???
     
179. #0  0x145be18dfd21 in ???
     
180. #1  0x145be18deef5 in ???
     
181. #2  0x145be14d308f in ???
     
182.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
183. #3  0x145be9075b1c in ompi_comm_invalid
     
184.         at ../../../../ompi/communicator/communicator.h:341
     
185. #4  0x145be9075b1c in PMPI_Comm_size
     
186.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
187. #5  0x145be1bb15b9 in ???
     
188. #6  0x145be8e29b8b in ???
     
189. #7  0x145be8e8eef6 in ???
     
190. #0  0x1533392afd21 in ???
     
191. #1  0x1533392aeef5 in ???
     
192. #2  0x153338ea308f in ???
     
193.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
194. #3  0x153340a45b1c in ompi_comm_invalid
     
195.         at ../../../../ompi/communicator/communicator.h:341
     
196. #4  0x153340a45b1c in PMPI_Comm_size
     
197.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
198. #5  0x1533395815b9 in ???
     
199. #6  0x1533407f9b8b in ???
     
200. #7  0x15334085eef6 in ???
     
201. #0  0x14a250361d21 in ???
     
202. #1  0x14a250360ef5 in ???
     
203. #2  0x14a24ff5508f in ???
     
204.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
205. #3  0x14a257af7b1c in ompi_comm_invalid
     
206.         at ../../../../ompi/communicator/communicator.h:341
     
207. #4  0x14a257af7b1c in PMPI_Comm_size
     
208.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
209. #5  0x14a2506335b9 in ???
     
210. #6  0x14a2578abb8b in ???
     
211. #7  0x14a257910ef6 in ???
     
212. #0  0x146b25544d21 in ???
     
213. #1  0x146b25543ef5 in ???
     
214. #2  0x146b2513808f in ???
     
215.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
216. #3  0x146b2ccdab1c in ompi_comm_invalid
     
217.         at ../../../../ompi/communicator/communicator.h:341
     
218. #4  0x146b2ccdab1c in PMPI_Comm_size
     
219.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
220. #5  0x146b258165b9 in ???
     
221. #6  0x146b2ca8eb8b in ???
     
222. #7  0x146b2caf3ef6 in ???
     
223. #0  0x14fb34b55d21 in ???
     
224. #1  0x14fb34b54ef5 in ???
     
225. #2  0x14fb3474908f in ???
     
226.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
227. #3  0x14fb3c2ebb1c in ompi_comm_invalid
     
228.         at ../../../../ompi/communicator/communicator.h:341
     
229. #4  0x14fb3c2ebb1c in PMPI_Comm_size
     
230.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
231. #5  0x14fb34e275b9 in ???
     
232. #6  0x14fb3c09fb8b in ???
     
233. #7  0x14fb3c104ef6 in ???
     
234. #8  0x55b89e46120c in cosma_pdgemm
     
235. #0  0x147ba1b7dd21 in ???
     
236. #1  0x147ba1b7cef5 in ???
     
237. #2  0x147ba177108f in ???
     
238.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
239. #3  0x147ba9313b1c in ompi_comm_invalid
     
240.         at ../../../../ompi/communicator/communicator.h:341
     
241. #4  0x147ba9313b1c in PMPI_Comm_size
     
242.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
243. #5  0x147ba1e4f5b9 in ???
     
244. #6  0x147ba90c7b8b in ???
     
245. #7  0x147ba912cef6 in ???
     
246. #8  0x55cd237fb20c in cosma_pdgemm
     
247.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
248. #0  0x152b1b330d21 in ???
     
249. #1  0x152b1b32fef5 in ???
     
250. #2  0x152b1af2408f in ???
     
251.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
252. #3  0x152b22ac6b1c in ompi_comm_invalid
     
253.         at ../../../../ompi/communicator/communicator.h:341
     
254. #4  0x152b22ac6b1c in PMPI_Comm_size
     
255.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
256. #5  0x152b1b6025b9 in ???
     
257. #6  0x152b2287ab8b in ???
     
258. #7  0x152b228dfef6 in ???
     
259. #0  0x152990a7cd21 in ???
     
260. #1  0x152990a7bef5 in ???
     
261. #2  0x15299067008f in ???
     
262.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
263. #3  0x152998212b1c in ompi_comm_invalid
     
264.         at ../../../../ompi/communicator/communicator.h:341
     
265. #4  0x152998212b1c in PMPI_Comm_size
     
266.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
267. #5  0x152990d4e5b9 in ???
     
268. #6  0x152997fc6b8b in ???
     
269. #7  0x15299802bef6 in ???
     
270. #0  0x1527298a4d21 in ???
     
271. #1  0x1527298a3ef5 in ???
     
272. #2  0x15272949808f in ???
     
273.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
274. #3  0x15273103ab1c in ompi_comm_invalid
     
275.         at ../../../../ompi/communicator/communicator.h:341
     
276. #4  0x15273103ab1c in PMPI_Comm_size
     
277.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
278. #5  0x152729b765b9 in ???
     
279. #6  0x152730deeb8b in ???
     
280. #7  0x152730e53ef6 in ???
     
281. #0  0x1505bebd2d21 in ???
     
282. #1  0x1505bebd1ef5 in ???
     
283. #2  0x1505be7c608f in ???
     
284.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
285. #3  0x1505c6368b1c in ompi_comm_invalid
     
286.         at ../../../../ompi/communicator/communicator.h:341
     
287. #4  0x1505c6368b1c in PMPI_Comm_size
     
288.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
289. #5  0x1505beea45b9 in ???
     
290. #6  0x1505c611cb8b in ???
     
291. #7  0x1505c6181ef6 in ???
     
292. #8  0x56332a1e620c in cosma_pdgemm
     
293.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
294. #9  0x56332a1e620c in __cp_gemm_interface_MOD_cp_gemm
     
295. #0  0x153dcec1ad21 in ???
     
296. #1  0x153dcec19ef5 in ???
     
297. #2  0x153dce80e08f in ???
     
298.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
299. #3  0x153dd63b0b1c in ompi_comm_invalid
     
300.         at ../../../../ompi/communicator/communicator.h:341
     
301. #4  0x153dd63b0b1c in PMPI_Comm_size
     
302.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
303. #5  0x153dceeec5b9 in ???
     
304. #6  0x153dd6164b8b in ???
     
305. #7  0x153dd61c9ef6 in ???
     
306. #3  0x14ef402eab1c in ompi_comm_invalid
     
307.         at ../../../../ompi/communicator/communicator.h:341
     
308. #4  0x14ef402eab1c in PMPI_Comm_size
     
309.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
310. #5  0x14ef38e265b9 in ???
     
311. #6  0x14ef4009eb8b in ???
     
312. #7  0x14ef40103ef6 in ???
     
313. #8  0x56121ed4f20c in cosma_pdgemm
     
314.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
315. #9  0x56121ed4f20c in __cp_gemm_interface_MOD_cp_gemm
     
316.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
317. #8  0x556db63b020c in cosma_pdgemm
     
318.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
319. #9  0x556db63b020c in __cp_gemm_interface_MOD_cp_gemm
     
320.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
321. #8  0x55d02c9d420c in cosma_pdgemm
     
322.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
323. #9  0x55d02c9d420c in __cp_gemm_interface_MOD_cp_gemm
     
324.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
325. #8  0x558e36f0f20c in cosma_pdgemm
     
326.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
327. #9  0x558e36f0f20c in __cp_gemm_interface_MOD_cp_gemm
     
328.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
329. #6  0x151ab3dbbb8b in ???
     
330. #7  0x151ab3e20ef6 in ???
     
331. #8  0x55c17a28120c in cosma_pdgemm
     
332.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
333. #9  0x55c17a28120c in __cp_gemm_interface_MOD_cp_gemm
     
334.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
335. #8  0x55afc281e20c in cosma_pdgemm
     
336.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
337. #9  0x55afc281e20c in __cp_gemm_interface_MOD_cp_gemm
     
338.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
339. #8  0x55a2c428920c in cosma_pdgemm
     
340.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
341. #9  0x55a2c428920c in __cp_gemm_interface_MOD_cp_gemm
     
342.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
343. #8  0x56294ad0920c in cosma_pdgemm
     
344.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
345. #9  0x56294ad0920c in __cp_gemm_interface_MOD_cp_gemm
     
346.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
347. #8  0x55b9022e320c in cosma_pdgemm
     
348.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
349. #9  0x55b9022e320c in __cp_gemm_interface_MOD_cp_gemm
     
350.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
351.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
352. #9  0x55b89e46120c in __cp_gemm_interface_MOD_cp_gemm
     
353.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
354. #9  0x55cd237fb20c in __cp_gemm_interface_MOD_cp_gemm
     
355.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
356. #8  0x55738ede120c in cosma_pdgemm
     
357.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
358. #9  0x55738ede120c in __cp_gemm_interface_MOD_cp_gemm
     
359.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
360. #8  0x5596324c220c in cosma_pdgemm
     
361.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
362. #9  0x5596324c220c in __cp_gemm_interface_MOD_cp_gemm
     
363.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
364. #8  0x557c626ef20c in cosma_pdgemm
     
365.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
366. #9  0x557c626ef20c in __cp_gemm_interface_MOD_cp_gemm
     
367.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
368.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
369. #10  0x56332a6eef1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
370.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
371. #8  0x56168720c20c in cosma_pdgemm
     
372.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
373. #9  0x56168720c20c in __cp_gemm_interface_MOD_cp_gemm
     
374.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
375. #10  0x561687714f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
376.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
377. #10  0x56121f257f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
378.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
379. #10  0x556db68b8f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
380.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
381. #10  0x55d02cedcf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
382.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
383. #10  0x558e37417f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
384.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
385. #10  0x55c17a789f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
386.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
387. #10  0x55afc2d26f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
388.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
389. #10  0x55a2c4791f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
390.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
391. #10  0x56294b211f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
392.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
393. #10  0x55b9027ebf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
394.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
395. #10  0x55b89e969f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
396.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
397. #10  0x55cd23d03f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
398.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
399. #10  0x55738f2e9f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
400.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
401. #10  0x5596329caf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
402.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
403. #10  0x557c62bf7f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
404.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
405. #11  0x56332afd4303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
406.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
407. #11  0x561687ffa303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
408.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
409. #11  0x556db719e303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
410.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
411. #11  0x55d02d7c2303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
412.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
413. #11  0x558e37cfd303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
414.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
415. #11  0x55afc360c303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
416.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
417. #11  0x55a2c5077303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
418.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
419. #11  0x56294baf7303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
420.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
421. #11  0x55b9030d1303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
422.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
423. #11  0x55b89f24f303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
424.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
425. #11  0x55cd245e9303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
426.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
427. #11  0x55738fbcf303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
428.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
429. #11  0x5596332b0303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
430.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
431. #11  0x557c634dd303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
432.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
433. #11  0x56121fb3d303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
434.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
435. #11  0x55c17b06f303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
436.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
437. #12  0x56332a6d8157 in __qs_energy_MOD_qs_energies
     
438.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
439. #12  0x556db68a2157 in __qs_energy_MOD_qs_energies
     
440.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
441. #12  0x55d02cec6157 in __qs_energy_MOD_qs_energies
     
442.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
443. #12  0x558e37401157 in __qs_energy_MOD_qs_energies
     
444.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
445. #12  0x55afc2d10157 in __qs_energy_MOD_qs_energies
     
446.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
447. #12  0x56294b1fb157 in __qs_energy_MOD_qs_energies
     
448.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
449. #12  0x55b89e953157 in __qs_energy_MOD_qs_energies
     
450.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
451. #12  0x55cd23ced157 in __qs_energy_MOD_qs_energies
     
452.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
453. #12  0x5596329b4157 in __qs_energy_MOD_qs_energies
     
454.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
455. #12  0x55c17a773157 in __qs_energy_MOD_qs_energies
     
456.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
457. #12  0x557c62be1157 in __qs_energy_MOD_qs_energies
     
458.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
459. #12  0x5616876fe157 in __qs_energy_MOD_qs_energies
     
460.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
461. #12  0x56121f241157 in __qs_energy_MOD_qs_energies
     
462.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
463. #12  0x55a2c477b157 in __qs_energy_MOD_qs_energies
     
464.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
465. #12  0x55b9027d5157 in __qs_energy_MOD_qs_energies
     
466.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
467. #12  0x55738f2d3157 in __qs_energy_MOD_qs_energies
     
468.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
469. #0  0x14835ce35d21 in ???
     
470. #1  0x14835ce34ef5 in ???
     
471. #0  0x14932366bd21 in ???
     
472. #1  0x14932366aef5 in ???
     
473. #0  0x151bf83d7d21 in ???
     
474. #1  0x151bf83d6ef5 in ???
     
475. #0  0x14f2d1ea2d21 in ???
     
476. #1  0x14f2d1ea1ef5 in ???
     
477. #0  0x15484aa8dd21 in ???
     
478. #1  0x15484aa8cef5 in ???
     
479. #0  0x1462ccfc9d21 in ???
     
480. #1  0x1462ccfc8ef5 in ???
     
481. #0  0x14fe2a335d21 in ???
     
482. #1  0x14fe2a334ef5 in ???
     
483. #0  0x150949000d21 in ???
     
484. #1  0x150948fffef5 in ???
     
485. #2  0x150948bf408f in ???
     
486.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
487. #2  0x14835ca2908f in ???
     
488.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
489. #2  0x151bf7fcb08f in ???
     
490.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
491. #0  0x14aa72d28d21 in ???
     
492. #1  0x14aa72d27ef5 in ???
     
493. #2  0x14aa7291c08f in ???
     
494.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
495. #2  0x14f2d1a9608f in ???
     
496.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
497. #2  0x14932325f08f in ???
     
498.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
499. #2  0x15484a68108f in ???
     
500.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
501. #0  0x14735a72cd21 in ???
     
502. #1  0x14735a72bef5 in ???
     
503. #0  0x145e06bfdd21 in ???
     
504. #1  0x145e06bfcef5 in ???
     
505. #2  0x145e067f108f in ???
     
506.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
507. #0  0x14f79e48fd21 in ???
     
508. #1  0x14f79e48eef5 in ???
     
509. #2  0x14f79e08308f in ???
     
510.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
511. #0  0x153d2f12ed21 in ???
     
512. #1  0x153d2f12def5 in ???
     
513. #2  0x153d2ed2208f in ???
     
514.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
515. #2  0x1462ccbbd08f in ???
     
516.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
517. #0  0x1500ab36ed21 in ???
     
518. #1  0x1500ab36def5 in ???
     
519. #2  0x1500aaf6208f in ???
     
520.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
521. #0  0x153362c42d21 in ???
     
522. #1  0x153362c41ef5 in ???
     
523. #2  0x15336283608f in ???
     
524.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
525. #0  0x14e8c0bf4d21 in ???
     
526. #1  0x14e8c0bf3ef5 in ???
     
527. #2  0x14e8c07e808f in ???
     
528.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
529. #2  0x14fe29f2908f in ???
     
530.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
531. #3  0x1483645cbb1c in ompi_comm_invalid
     
532.         at ../../../../ompi/communicator/communicator.h:341
     
533. #4  0x1483645cbb1c in PMPI_Comm_size
     
534.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
535. #5  0x14835d1075b9 in ???
     
536. #6  0x14836437fb8b in ???
     
537. #7  0x1483643e4ef6 in ???
     
538. #3  0x151bffb6db1c in ompi_comm_invalid
     
539.         at ../../../../ompi/communicator/communicator.h:341
     
540. #4  0x151bffb6db1c in PMPI_Comm_size
     
541.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
542. #5  0x151bf86a95b9 in ???
     
543. #6  0x151bff921b8b in ???
     
544. #7  0x151bff986ef6 in ???
     
545. #3  0x14f2d9638b1c in ompi_comm_invalid
     
546.         at ../../../../ompi/communicator/communicator.h:341
     
547. #4  0x14f2d9638b1c in PMPI_Comm_size
     
548.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
549. #5  0x14f2d21745b9 in ???
     
550. #6  0x14f2d93ecb8b in ???
     
551. #7  0x14f2d9451ef6 in ???
     
552. #3  0x14932ae01b1c in ompi_comm_invalid
     
553.         at ../../../../ompi/communicator/communicator.h:341
     
554. #4  0x14932ae01b1c in PMPI_Comm_size
     
555.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
556. #5  0x14932393d5b9 in ???
     
557. #6  0x14932abb5b8b in ???
     
558. #7  0x14932ac1aef6 in ???
     
559. #2  0x14735a32008f in ???
     
560.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
     
561. #3  0x1462d475fb1c in ompi_comm_invalid
     
562.         at ../../../../ompi/communicator/communicator.h:341
     
563. #4  0x1462d475fb1c in PMPI_Comm_size
     
564.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
565. #5  0x1462cd29b5b9 in ???
     
566. #6  0x1462d4513b8b in ???
     
567. #7  0x1462d4578ef6 in ???
     
568. #3  0x14fe31acbb1c in ompi_comm_invalid
     
569.         at ../../../../ompi/communicator/communicator.h:341
     
570. #4  0x14fe31acbb1c in PMPI_Comm_size
     
571.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
572. #5  0x14fe2a6075b9 in ???
     
573. #6  0x14fe3187fb8b in ???
     
574. #7  0x14fe318e4ef6 in ???
     
575. #8  0x563bf31eb20c in cosma_pdgemm
     
576.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
577. #9  0x563bf31eb20c in __cp_gemm_interface_MOD_cp_gemm
     
578.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
579. #10  0x563bf36f3f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
580.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
581. #3  0x14e8c838ab1c in ompi_comm_invalid
     
582.         at ../../../../ompi/communicator/communicator.h:341
     
583. #4  0x14e8c838ab1c in PMPI_Comm_size
     
584.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
585. #5  0x14e8c0ec65b9 in ???
     
586. #6  0x14e8c813eb8b in ???
     
587. #7  0x14e8c81a3ef6 in ???
     
588. #8  0x56163e1ea20c in cosma_pdgemm
     
589.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
590. #9  0x56163e1ea20c in __cp_gemm_interface_MOD_cp_gemm
     
591.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
592. #10  0x56163e6f2f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
593.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
594. #3  0x150950796b1c in ompi_comm_invalid
     
595.         at ../../../../ompi/communicator/communicator.h:341
     
596. #4  0x150950796b1c in PMPI_Comm_size
     
597.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
598. #5  0x1509492d25b9 in ???
     
599. #6  0x15095054ab8b in ???
     
600. #7  0x1509505afef6 in ???
     
601. #8  0x5646d1f9120c in cosma_pdgemm
     
602.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
603. #9  0x5646d1f9120c in __cp_gemm_interface_MOD_cp_gemm
     
604.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
605. #10  0x5646d2499f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
606.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
607. #8  0x556fde6af20c in cosma_pdgemm
     
608.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
609. #9  0x556fde6af20c in __cp_gemm_interface_MOD_cp_gemm
     
610.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
611. #10  0x556fdebb7f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
612.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
613. #8  0x5558bfeea20c in cosma_pdgemm
     
614.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
615. #9  0x5558bfeea20c in __cp_gemm_interface_MOD_cp_gemm
     
616.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
617. #10  0x5558c03f2f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
618.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
619. #3  0x14aa7a4beb1c in ompi_comm_invalid
     
620.         at ../../../../ompi/communicator/communicator.h:341
     
621. #4  0x14aa7a4beb1c in PMPI_Comm_size
     
622.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
623. #5  0x14aa72ffa5b9 in ???
     
624. #6  0x14aa7a272b8b in ???
     
625. #7  0x14aa7a2d7ef6 in ???
     
626. #8  0x5618743f320c in cosma_pdgemm
     
627.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
628. #9  0x5618743f320c in __cp_gemm_interface_MOD_cp_gemm
     
629.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
630. #10  0x5618748fbf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
631.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
632. #8  0x559d4be4420c in cosma_pdgemm
     
633.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
634. #9  0x559d4be4420c in __cp_gemm_interface_MOD_cp_gemm
     
635.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
636. #10  0x559d4c34cf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
637.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
638. #8  0x55958738220c in cosma_pdgemm
     
639.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
640. #9  0x55958738220c in __cp_gemm_interface_MOD_cp_gemm
     
641.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
642. #10  0x55958788af1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
643.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
644. #3  0x154852223b1c in ompi_comm_invalid
     
645.         at ../../../../ompi/communicator/communicator.h:341
     
646. #4  0x154852223b1c in PMPI_Comm_size
     
647.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
648. #5  0x15484ad5f5b9 in ???
     
649. #6  0x154851fd7b8b in ???
     
650. #7  0x15485203cef6 in ???
     
651. #8  0x55f168a8320c in cosma_pdgemm
     
652.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
653. #9  0x55f168a8320c in __cp_gemm_interface_MOD_cp_gemm
     
654.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
655. #10  0x55f168f8bf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
656.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
657. #8  0x562c3a90020c in cosma_pdgemm
     
658.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
659. #9  0x562c3a90020c in __cp_gemm_interface_MOD_cp_gemm
     
660.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
661. #10  0x562c3ae08f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
662.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
663. #3  0x145e0e393b1c in ompi_comm_invalid
     
664.         at ../../../../ompi/communicator/communicator.h:341
     
665. #4  0x145e0e393b1c in PMPI_Comm_size
     
666.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
667. #5  0x145e06ecf5b9 in ???
     
668. #6  0x145e0e147b8b in ???
     
669. #7  0x145e0e1acef6 in ???
     
670. #8  0x55980d63820c in cosma_pdgemm
     
671.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
672. #9  0x55980d63820c in __cp_gemm_interface_MOD_cp_gemm
     
673.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
674. #10  0x55980db40f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
675.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
676. #3  0x14f7a5c25b1c in ompi_comm_invalid
     
677.         at ../../../../ompi/communicator/communicator.h:341
     
678. #4  0x14f7a5c25b1c in PMPI_Comm_size
     
679.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
680. #5  0x14f79e7615b9 in ???
     
681. #6  0x14f7a59d9b8b in ???
     
682. #7  0x14f7a5a3eef6 in ???
     
683. #8  0x55e5511e920c in cosma_pdgemm
     
684.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
685. #9  0x55e5511e920c in __cp_gemm_interface_MOD_cp_gemm
     
686.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
687. #10  0x55e5516f1f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
688.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
689. #3  0x153d368c4b1c in ompi_comm_invalid
     
690.         at ../../../../ompi/communicator/communicator.h:341
     
691. #4  0x153d368c4b1c in PMPI_Comm_size
     
692.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
693. #5  0x153d2f4005b9 in ???
     
694. #6  0x153d36678b8b in ???
     
695. #7  0x153d366ddef6 in ???
     
696. #8  0x55899b77620c in cosma_pdgemm
     
697.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
698. #9  0x55899b77620c in __cp_gemm_interface_MOD_cp_gemm
     
699.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
700. #10  0x55899bc7ef1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
701.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
702. #3  0x147361ec2b1c in ompi_comm_invalid
     
703.         at ../../../../ompi/communicator/communicator.h:341
     
704. #4  0x147361ec2b1c in PMPI_Comm_size
     
705.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
706. #5  0x14735a9fe5b9 in ???
     
707. #6  0x147361c76b8b in ???
     
708. #7  0x147361cdbef6 in ???
     
709. #8  0x55bd1ea6a20c in cosma_pdgemm
     
710.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
711. #9  0x55bd1ea6a20c in __cp_gemm_interface_MOD_cp_gemm
     
712.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
713. #10  0x55bd1ef72f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
714.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
715. #3  0x1500b2b04b1c in ompi_comm_invalid
     
716.         at ../../../../ompi/communicator/communicator.h:341
     
717. #4  0x1500b2b04b1c in PMPI_Comm_size
     
718.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
719. #5  0x1500ab6405b9 in ???
     
720. #6  0x1500b28b8b8b in ???
     
721. #7  0x1500b291def6 in ???
     
722. #8  0x56461dd5820c in cosma_pdgemm
     
723.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
724. #9  0x56461dd5820c in __cp_gemm_interface_MOD_cp_gemm
     
725.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
726. #10  0x56461e260f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
727.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
728. #3  0x15336a3d8b1c in ompi_comm_invalid
     
729.         at ../../../../ompi/communicator/communicator.h:341
     
730. #4  0x15336a3d8b1c in PMPI_Comm_size
     
731.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
     
732. #5  0x153362f145b9 in ???
     
733. #6  0x15336a18cb8b in ???
     
734. #7  0x15336a1f1ef6 in ???
     
735. #8  0x55e903f7520c in cosma_pdgemm
     
736.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
     
737. #9  0x55e903f7520c in __cp_gemm_interface_MOD_cp_gemm
     
738.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
     
739. #10  0x55e90447df1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
     
740.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
     
741. #13  0x55738fa58213 in qs_forces
     
742.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
743. #14  0x55738fa5b55d in __qs_force_MOD_qs_calc_energy_force
     
744.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
745. #13  0x55cd24472213 in qs_forces
     
746.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
747. #14  0x55cd2447555d in __qs_force_MOD_qs_calc_energy_force
     
748.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
749. #13  0x559633139213 in qs_forces
     
750.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
751. #14  0x55963313c55d in __qs_force_MOD_qs_calc_energy_force
     
752.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
753. #13  0x55c17aef8213 in qs_forces
     
754.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
755. #14  0x55c17aefb55d in __qs_force_MOD_qs_calc_energy_force
     
756.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
757. #13  0x557c63366213 in qs_forces
     
758.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
759. #14  0x557c6336955d in __qs_force_MOD_qs_calc_energy_force
     
760.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
761. #13  0x56332ae5d213 in qs_forces
     
762.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
763. #14  0x56332ae6055d in __qs_force_MOD_qs_calc_energy_force
     
764.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
765. #13  0x556db7027213 in qs_forces
     
766.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
767. #14  0x556db702a55d in __qs_force_MOD_qs_calc_energy_force
     
768.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
769. #13  0x561687e83213 in qs_forces
     
770.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
771. #14  0x561687e8655d in __qs_force_MOD_qs_calc_energy_force
     
772.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
773. #13  0x55d02d64b213 in qs_forces
     
774.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
775. #14  0x55d02d64e55d in __qs_force_MOD_qs_calc_energy_force
     
776.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
777. #13  0x558e37b86213 in qs_forces
     
778.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
779. #14  0x558e37b8955d in __qs_force_MOD_qs_calc_energy_force
     
780.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
781. #13  0x56121f9c6213 in qs_forces
     
782.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
783. #14  0x56121f9c955d in __qs_force_MOD_qs_calc_energy_force
     
784.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
785. #13  0x55afc3495213 in qs_forces
     
786.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
787. #14  0x55afc349855d in __qs_force_MOD_qs_calc_energy_force
     
788.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
789. #13  0x55a2c4f00213 in qs_forces
     
790.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
791. #14  0x55a2c4f0355d in __qs_force_MOD_qs_calc_energy_force
     
792.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
793. #13  0x56294b980213 in qs_forces
     
794.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
795. #14  0x56294b98355d in __qs_force_MOD_qs_calc_energy_force
     
796.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
797. #13  0x55b89f0d8213 in qs_forces
     
798.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
799. #14  0x55b89f0db55d in __qs_force_MOD_qs_calc_energy_force
     
800.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
801. #13  0x55b902f5a213 in qs_forces
     
802.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
803. #14  0x55b902f5d55d in __qs_force_MOD_qs_calc_energy_force
     
804.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
805. #11  0x55e904d63303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
806.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
807. #11  0x563bf3fd9303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
808.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
809. #11  0x56163efd8303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
810.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
811. #11  0x5646d2d7f303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
812.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
813. #11  0x556fdf49d303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
814.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
815. #11  0x5558c0cd8303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
816.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
817. #11  0x5618751e1303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
818.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
819. #11  0x559d4cc32303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
820.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
821. #11  0x559588170303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
822.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
823. #11  0x55f169871303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
824.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
825. #11  0x562c3b6ee303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
826.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
827. #11  0x55980e426303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
828.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
829. #11  0x55e551fd7303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
830.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
831. #11  0x55899c564303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
832.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
833. #11  0x55bd1f858303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
834.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
835. #11  0x56461eb46303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
     
836.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
     
837. #12  0x55e904467157 in __qs_energy_MOD_qs_energies
     
838.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
839. #12  0x563bf36dd157 in __qs_energy_MOD_qs_energies
     
840.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
841. #12  0x5646d2483157 in __qs_energy_MOD_qs_energies
     
842.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
843. #12  0x556fdeba1157 in __qs_energy_MOD_qs_energies
     
844.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
845. #12  0x5558c03dc157 in __qs_energy_MOD_qs_energies
     
846.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
847. #12  0x5618748e5157 in __qs_energy_MOD_qs_energies
     
848.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
849. #12  0x559d4c336157 in __qs_energy_MOD_qs_energies
     
850.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
851. #12  0x559587874157 in __qs_energy_MOD_qs_energies
     
852.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
853. #12  0x55f168f75157 in __qs_energy_MOD_qs_energies
     
854.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
855. #12  0x562c3adf2157 in __qs_energy_MOD_qs_energies
     
856.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
857. #12  0x55980db2a157 in __qs_energy_MOD_qs_energies
     
858.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
859. #12  0x55e5516db157 in __qs_energy_MOD_qs_energies
     
860.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
861. #12  0x55899bc68157 in __qs_energy_MOD_qs_energies
     
862.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
863. #12  0x55bd1ef5c157 in __qs_energy_MOD_qs_energies
     
864.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
865. #12  0x56461e24a157 in __qs_energy_MOD_qs_energies
     
866.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
867. #15  0x55b902703242 in __force_env_methods_MOD_force_env_calc_energy_force
     
868.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
869. #15  0x55738f201242 in __force_env_methods_MOD_force_env_calc_energy_force
     
870.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
871. #15  0x55cd23c1b242 in __force_env_methods_MOD_force_env_calc_energy_force
     
872.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
873. #12  0x56163e6dc157 in __qs_energy_MOD_qs_energies
     
874.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
     
875. #15  0x5596328e2242 in __force_env_methods_MOD_force_env_calc_energy_force
     
876.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
877. #15  0x55c17a6a1242 in __force_env_methods_MOD_force_env_calc_energy_force
     
878.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
879. #15  0x557c62b0f242 in __force_env_methods_MOD_force_env_calc_energy_force
     
880.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
881. #15  0x56332a606242 in __force_env_methods_MOD_force_env_calc_energy_force
     
882.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
883. #15  0x556db67d0242 in __force_env_methods_MOD_force_env_calc_energy_force
     
884.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
885. #15  0x56168762c242 in __force_env_methods_MOD_force_env_calc_energy_force
     
886.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
887. #15  0x55d02cdf4242 in __force_env_methods_MOD_force_env_calc_energy_force
     
888.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
889. #15  0x558e3732f242 in __force_env_methods_MOD_force_env_calc_energy_force
     
890.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
891. #15  0x56121f16f242 in __force_env_methods_MOD_force_env_calc_energy_force
     
892.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
893. #15  0x55afc2c3e242 in __force_env_methods_MOD_force_env_calc_energy_force
     
894.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
895. #15  0x55a2c46a9242 in __force_env_methods_MOD_force_env_calc_energy_force
     
896.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
897. #15  0x56294b129242 in __force_env_methods_MOD_force_env_calc_energy_force
     
898.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
899. #15  0x55b89e881242 in __force_env_methods_MOD_force_env_calc_energy_force
     
900.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
     
901. #13  0x563bf3e62213 in qs_forces
     
902.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
903. #14  0x563bf3e6555d in __qs_force_MOD_qs_calc_energy_force
     
904.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
905. #13  0x556fdf326213 in qs_forces
     
906.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
907. #14  0x556fdf32955d in __qs_force_MOD_qs_calc_energy_force
     
908.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
909. #13  0x5558c0b61213 in qs_forces
     
910.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
911. #14  0x5558c0b6455d in __qs_force_MOD_qs_calc_energy_force
     
912.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
913. #13  0x559d4cabb213 in qs_forces
     
914.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
915. #14  0x559d4cabe55d in __qs_force_MOD_qs_calc_energy_force
     
916.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
917. #13  0x559587ff9213 in qs_forces
     
918.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
919. #14  0x559587ffc55d in __qs_force_MOD_qs_calc_energy_force
     
920.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
921. #13  0x55f1696fa213 in qs_forces
     
922.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
923. #14  0x55f1696fd55d in __qs_force_MOD_qs_calc_energy_force
     
924.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
925. #13  0x562c3b577213 in qs_forces
     
926.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
927. #14  0x562c3b57a55d in __qs_force_MOD_qs_calc_energy_force
     
928.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
929. #13  0x55e904bec213 in qs_forces
     
930.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
931. #14  0x55e904bef55d in __qs_force_MOD_qs_calc_energy_force
     
932.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
933. #13  0x5646d2c08213 in qs_forces
     
934.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
935. #14  0x5646d2c0b55d in __qs_force_MOD_qs_calc_energy_force
     
936.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
937. #13  0x56187506a213 in qs_forces
     
938.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
939. #14  0x56187506d55d in __qs_force_MOD_qs_calc_energy_force
     
940.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
941. #13  0x55980e2af213 in qs_forces
     
942.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
943. #14  0x55980e2b255d in __qs_force_MOD_qs_calc_energy_force
     
944.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
945. #13  0x55e551e60213 in qs_forces
     
946.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
947. #14  0x55e551e6355d in __qs_force_MOD_qs_calc_energy_force
     
948.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
949. #13  0x55899c3ed213 in qs_forces
     
950.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
951. #14  0x55899c3f055d in __qs_force_MOD_qs_calc_energy_force
     
952.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
953. #13  0x55bd1f6e1213 in qs_forces
     
954.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
955. #14  0x55bd1f6e455d in __qs_force_MOD_qs_calc_energy_force
     
956.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
957. #16  0x55b901e593ef in qs_mol_dyn_low
     
958.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
959. #17  0x55b901e5a3e1 in __md_run_MOD_qs_mol_dyn
     
960.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
961. #16  0x55738e9573ef in qs_mol_dyn_low
     
962.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
963. #17  0x55738e9583e1 in __md_run_MOD_qs_mol_dyn
     
964.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
965. #16  0x55cd233713ef in qs_mol_dyn_low
     
966.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
967. #17  0x55cd233723e1 in __md_run_MOD_qs_mol_dyn
     
968.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
969. #13  0x56163ee61213 in qs_forces
     
970.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
     
971. #14  0x56163ee6455d in __qs_force_MOD_qs_calc_energy_force
     
972.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
     
973. #16  0x55b89dfd73ef in qs_mol_dyn_low
     
974.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
975. #17  0x55b89dfd83e1 in __md_run_MOD_qs_mol_dyn
     
976.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
977. #16  0x5596320383ef in qs_mol_dyn_low
     
978.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
979. #17  0x5596320393e1 in __md_run_MOD_qs_mol_dyn
     
980.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
981. #16  0x55c179df73ef in qs_mol_dyn_low
     
982.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
983. #17  0x55c179df83e1 in __md_run_MOD_qs_mol_dyn
     
984.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
985. #16  0x557c622653ef in qs_mol_dyn_low
     
986.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
987. #17  0x557c622663e1 in __md_run_MOD_qs_mol_dyn
     
988.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
989. #16  0x563329d5c3ef in qs_mol_dyn_low
     
990.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
991. #17  0x563329d5d3e1 in __md_run_MOD_qs_mol_dyn
     
992.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
993. #16  0x556db5f263ef in qs_mol_dyn_low
     
994.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
995. #17  0x556db5f273e1 in __md_run_MOD_qs_mol_dyn
     
996.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
     
997. #16  0x561686d823ef in qs_mol_dyn_low
     
998.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
     
999. #17  0x561686d833e1 in __md_run_MOD_qs_mol_dyn
     
1000.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1001. #16  0x55d02c54a3ef in qs_mol_dyn_low
      
1002.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1003. #17  0x55d02c54b3e1 in __md_run_MOD_qs_mol_dyn
      
1004.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1005. #16  0x558e36a853ef in qs_mol_dyn_low
      
1006.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1007. #17  0x558e36a863e1 in __md_run_MOD_qs_mol_dyn
      
1008.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1009. #16  0x56121e8c53ef in qs_mol_dyn_low
      
1010.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1011. #17  0x56121e8c63e1 in __md_run_MOD_qs_mol_dyn
      
1012.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1013. #16  0x55afc23943ef in qs_mol_dyn_low
      
1014.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1015. #17  0x55afc23953e1 in __md_run_MOD_qs_mol_dyn
      
1016.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1017. #16  0x55a2c3dff3ef in qs_mol_dyn_low
      
1018.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1019. #17  0x55a2c3e003e1 in __md_run_MOD_qs_mol_dyn
      
1020.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1021. #16  0x56294a87f3ef in qs_mol_dyn_low
      
1022.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1023. #17  0x56294a8803e1 in __md_run_MOD_qs_mol_dyn
      
1024.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1025. #13  0x56461e9cf213 in qs_forces
      
1026.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
      
1027. #14  0x56461e9d255d in __qs_force_MOD_qs_calc_energy_force
      
1028.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
      
1029. #18  0x56294a7c7d98 in cp2k_run
      
1030.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1031. #19  0x56294a7cacb1 in __cp2k_runs_MOD_run_input
      
1032.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1033. #20  0x56294a7be128 in cp2k
      
1034.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1035. #21  0x56294a74cbae in main
      
1036.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1037. #18  0x55b901da1d98 in cp2k_run
      
1038.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1039. #19  0x55b901da4cb1 in __cp2k_runs_MOD_run_input
      
1040.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1041. #20  0x55b901d98128 in cp2k
      
1042.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1043. #21  0x55b901d26bae in main
      
1044.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1045. #18  0x55738e89fd98 in cp2k_run
      
1046.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1047. #19  0x55738e8a2cb1 in __cp2k_runs_MOD_run_input
      
1048.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1049. #20  0x55738e896128 in cp2k
      
1050.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1051. #21  0x55738e824bae in main
      
1052.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1053. #18  0x55cd232b9d98 in cp2k_run
      
1054.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1055. #19  0x55cd232bccb1 in __cp2k_runs_MOD_run_input
      
1056.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1057. #20  0x55cd232b0128 in cp2k
      
1058.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1059. #21  0x55cd2323ebae in main
      
1060.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1061. #18  0x55b89df1fd98 in cp2k_run
      
1062.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1063. #19  0x55b89df22cb1 in __cp2k_runs_MOD_run_input
      
1064.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1065. #20  0x55b89df16128 in cp2k
      
1066.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1067. #21  0x55b89dea4bae in main
      
1068.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1069. #18  0x559631f80d98 in cp2k_run
      
1070.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1071. #19  0x559631f83cb1 in __cp2k_runs_MOD_run_input
      
1072.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1073. #20  0x559631f77128 in cp2k
      
1074.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1075. #21  0x559631f05bae in main
      
1076.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1077. #18  0x55c179d3fd98 in cp2k_run
      
1078.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1079. #19  0x55c179d42cb1 in __cp2k_runs_MOD_run_input
      
1080.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1081. #20  0x55c179d36128 in cp2k
      
1082.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1083. #21  0x55c179cc4bae in main
      
1084.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1085. #18  0x557c621add98 in cp2k_run
      
1086.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1087. #19  0x557c621b0cb1 in __cp2k_runs_MOD_run_input
      
1088.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1089. #20  0x557c621a4128 in cp2k
      
1090.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1091. #21  0x557c62132bae in main
      
1092.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1093. #18  0x563329ca4d98 in cp2k_run
      
1094.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1095. #19  0x563329ca7cb1 in __cp2k_runs_MOD_run_input
      
1096.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1097. #20  0x563329c9b128 in cp2k
      
1098.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1099. #21  0x563329c29bae in main
      
1100.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1101. #18  0x556db5e6ed98 in cp2k_run
      
1102.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1103. #19  0x556db5e71cb1 in __cp2k_runs_MOD_run_input
      
1104.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1105. #20  0x556db5e65128 in cp2k
      
1106.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1107. #21  0x556db5df3bae in main
      
1108.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1109. #18  0x561686ccad98 in cp2k_run
      
1110.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1111. #19  0x561686ccdcb1 in __cp2k_runs_MOD_run_input
      
1112.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1113. #20  0x561686cc1128 in cp2k
      
1114.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1115. #21  0x561686c4fbae in main
      
1116.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1117. #18  0x55d02c492d98 in cp2k_run
      
1118.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1119. #19  0x55d02c495cb1 in __cp2k_runs_MOD_run_input
      
1120.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1121. #20  0x55d02c489128 in cp2k
      
1122.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1123. #21  0x55d02c417bae in main
      
1124.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1125. #18  0x558e369cdd98 in cp2k_run
      
1126.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1127. #19  0x558e369d0cb1 in __cp2k_runs_MOD_run_input
      
1128.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1129. #20  0x558e369c4128 in cp2k
      
1130.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1131. #21  0x558e36952bae in main
      
1132.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1133. #18  0x56121e80dd98 in cp2k_run
      
1134.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1135. #19  0x56121e810cb1 in __cp2k_runs_MOD_run_input
      
1136.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1137. #20  0x56121e804128 in cp2k
      
1138.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1139. #21  0x56121e792bae in main
      
1140.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1141. #18  0x55afc22dcd98 in cp2k_run
      
1142.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1143. #19  0x55afc22dfcb1 in __cp2k_runs_MOD_run_input
      
1144.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1145. #20  0x55afc22d3128 in cp2k
      
1146.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1147. #21  0x55afc2261bae in main
      
1148.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1149. #18  0x55a2c3d47d98 in cp2k_run
      
1150.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1151. #19  0x55a2c3d4acb1 in __cp2k_runs_MOD_run_input
      
1152.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1153. #20  0x55a2c3d3e128 in cp2k
      
1154.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1155. #21  0x55a2c3cccbae in main
      
1156.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1157. #15  0x55899bb96242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1158.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1159. #15  0x55bd1ee8a242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1160.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1161. #15  0x562c3ad20242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1162.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1163. #15  0x56163e60a242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1164.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1165. #15  0x55e904395242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1166.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1167. #15  0x563bf360b242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1168.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1169. #15  0x556fdeacf242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1170.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1171. #15  0x5646d23b1242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1172.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1173. #15  0x5558c030a242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1174.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1175. #15  0x559d4c264242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1176.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1177. #15  0x5595877a2242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1178.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1179. #15  0x55f168ea3242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1180.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1181. #15  0x561874813242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1182.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1183. #15  0x55980da58242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1184.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1185. #15  0x55e551609242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1186.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1187. #15  0x56461e178242 in __force_env_methods_MOD_force_env_calc_energy_force
      
1188.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
      
1189. #16  0x55e550d5f3ef in qs_mol_dyn_low
      
1190.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1191. #17  0x55e550d603e1 in __md_run_MOD_qs_mol_dyn
      
1192.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1193. #16  0x562c3a4763ef in qs_mol_dyn_low
      
1194.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1195. #17  0x562c3a4773e1 in __md_run_MOD_qs_mol_dyn
      
1196.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1197. #16  0x55e903aeb3ef in qs_mol_dyn_low
      
1198.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1199. #17  0x55e903aec3e1 in __md_run_MOD_qs_mol_dyn
      
1200.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1201. #16  0x563bf2d613ef in qs_mol_dyn_low
      
1202.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1203. #17  0x563bf2d623e1 in __md_run_MOD_qs_mol_dyn
      
1204.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1205. #16  0x556fde2253ef in qs_mol_dyn_low
      
1206.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1207. #17  0x556fde2263e1 in __md_run_MOD_qs_mol_dyn
      
1208.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1209. #16  0x5646d1b073ef in qs_mol_dyn_low
      
1210.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1211. #17  0x5646d1b083e1 in __md_run_MOD_qs_mol_dyn
      
1212.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1213. #16  0x5558bfa603ef in qs_mol_dyn_low
      
1214.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1215. #17  0x5558bfa613e1 in __md_run_MOD_qs_mol_dyn
      
1216.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1217. #16  0x559586ef83ef in qs_mol_dyn_low
      
1218.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1219. #17  0x559586ef93e1 in __md_run_MOD_qs_mol_dyn
      
1220.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1221. #16  0x55f1685f93ef in qs_mol_dyn_low
      
1222.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1223. #17  0x55f1685fa3e1 in __md_run_MOD_qs_mol_dyn
      
1224.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1225. #16  0x561873f693ef in qs_mol_dyn_low
      
1226.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1227. #17  0x561873f6a3e1 in __md_run_MOD_qs_mol_dyn
      
1228.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1229. #16  0x55980d1ae3ef in qs_mol_dyn_low
      
1230.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1231. #17  0x55980d1af3e1 in __md_run_MOD_qs_mol_dyn
      
1232.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1233. #16  0x55899b2ec3ef in qs_mol_dyn_low
      
1234.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1235. #17  0x55899b2ed3e1 in __md_run_MOD_qs_mol_dyn
      
1236.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1237. #16  0x55bd1e5e03ef in qs_mol_dyn_low
      
1238.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1239. #17  0x55bd1e5e13e1 in __md_run_MOD_qs_mol_dyn
      
1240.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1241. #16  0x56163dd603ef in qs_mol_dyn_low
      
1242.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1243. #17  0x56163dd613e1 in __md_run_MOD_qs_mol_dyn
      
1244.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1245. #16  0x559d4b9ba3ef in qs_mol_dyn_low
      
1246.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1247. #17  0x559d4b9bb3e1 in __md_run_MOD_qs_mol_dyn
      
1248.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1249. #16  0x56461d8ce3ef in qs_mol_dyn_low
      
1250.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
      
1251. #17  0x56461d8cf3e1 in __md_run_MOD_qs_mol_dyn
      
1252.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
      
1253. #18  0x562c3a3bed98 in cp2k_run
      
1254.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1255. #19  0x562c3a3c1cb1 in __cp2k_runs_MOD_run_input
      
1256.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1257. #18  0x563bf2ca9d98 in cp2k_run
      
1258.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1259. #19  0x563bf2caccb1 in __cp2k_runs_MOD_run_input
      
1260.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1261. #18  0x5646d1a4fd98 in cp2k_run
      
1262.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1263. #19  0x5646d1a52cb1 in __cp2k_runs_MOD_run_input
      
1264.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1265. #18  0x5558bf9a8d98 in cp2k_run
      
1266.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1267. #19  0x5558bf9abcb1 in __cp2k_runs_MOD_run_input
      
1268.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1269. #18  0x55f168541d98 in cp2k_run
      
1270.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1271. #19  0x55f168544cb1 in __cp2k_runs_MOD_run_input
      
1272.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1273. #18  0x561873eb1d98 in cp2k_run
      
1274.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1275. #19  0x561873eb4cb1 in __cp2k_runs_MOD_run_input
      
1276.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1277. #18  0x55980d0f6d98 in cp2k_run
      
1278.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1279. #19  0x55980d0f9cb1 in __cp2k_runs_MOD_run_input
      
1280.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1281. #18  0x55899b234d98 in cp2k_run
      
1282.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1283. #19  0x55899b237cb1 in __cp2k_runs_MOD_run_input
      
1284.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1285. #18  0x55e550ca7d98 in cp2k_run
      
1286.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1287. #19  0x55e550caacb1 in __cp2k_runs_MOD_run_input
      
1288.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1289. #18  0x55e903a33d98 in cp2k_run
      
1290.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1291. #19  0x55e903a36cb1 in __cp2k_runs_MOD_run_input
      
1292.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1293. #18  0x556fde16dd98 in cp2k_run
      
1294.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1295. #19  0x556fde170cb1 in __cp2k_runs_MOD_run_input
      
1296.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1297. #18  0x559586e40d98 in cp2k_run
      
1298.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1299. #19  0x559586e43cb1 in __cp2k_runs_MOD_run_input
      
1300.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1301. #18  0x559d4b902d98 in cp2k_run
      
1302.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1303. #19  0x559d4b905cb1 in __cp2k_runs_MOD_run_input
      
1304.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1305. #20  0x562c3a3b5128 in cp2k
      
1306.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1307. #21  0x562c3a343bae in main
      
1308.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1309. #20  0x563bf2ca0128 in cp2k
      
1310.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1311. #21  0x563bf2c2ebae in main
      
1312.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1313. #18  0x56163dca8d98 in cp2k_run
      
1314.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1315. #19  0x56163dcabcb1 in __cp2k_runs_MOD_run_input
      
1316.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1317. #20  0x5646d1a46128 in cp2k
      
1318.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1319. #21  0x5646d19d4bae in main
      
1320.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1321. #20  0x556fde164128 in cp2k
      
1322.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1323. #21  0x556fde0f2bae in main
      
1324.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1325. #20  0x5558bf99f128 in cp2k
      
1326.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1327. #21  0x5558bf92dbae in main
      
1328.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1329. #20  0x55f168538128 in cp2k
      
1330.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1331. #21  0x55f1684c6bae in main
      
1332.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1333. #20  0x559586e37128 in cp2k
      
1334.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1335. #21  0x559586dc5bae in main
      
1336.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1337. #20  0x561873ea8128 in cp2k
      
1338.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1339. #21  0x561873e36bae in main
      
1340.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1341. #20  0x55980d0ed128 in cp2k
      
1342.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1343. #21  0x55980d07bbae in main
      
1344.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1345. #20  0x55899b22b128 in cp2k
      
1346.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1347. #21  0x55899b1b9bae in main
      
1348.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1349. #18  0x55bd1e528d98 in cp2k_run
      
1350.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1351. #19  0x55bd1e52bcb1 in __cp2k_runs_MOD_run_input
      
1352.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1353. #20  0x55e550c9e128 in cp2k
      
1354.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1355. #21  0x55e550c2cbae in main
      
1356.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1357. #20  0x55e903a2a128 in cp2k
      
1358.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1359. #21  0x55e9039b8bae in main
      
1360.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1361. #20  0x559d4b8f9128 in cp2k
      
1362.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1363. #21  0x559d4b887bae in main
      
1364.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1365. #20  0x56163dc9f128 in cp2k
      
1366.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1367. #21  0x56163dc2dbae in main
      
1368.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1369. #20  0x55bd1e51f128 in cp2k
      
1370.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1371. #21  0x55bd1e4adbae in main
      
1372.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1373. #18  0x56461d816d98 in cp2k_run
      
1374.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
      
1375. #19  0x56461d819cb1 in __cp2k_runs_MOD_run_input
      
1376.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
      
1377. #20  0x56461d80d128 in cp2k
      
1378.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
      
1379. #21  0x56461d79bbae in main
      
1380.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
      
1381. --------------------------------------------------------------------------
      
1382. Primary job  terminated normally, but 1 process returned
      
1383. a non-zero exit code. Per user-direction, the job has been aborted.
      
1384. --------------------------------------------------------------------------
      
1385. --------------------------------------------------------------------------
      
1386. mpirun noticed that process rank 10 with PID 0 on node polyucmp-HP-Z6-G4-Workstation exited on signal 11 (Segmentation fault).
      
1387. --------------------------------------------------------------------------
      
1388. 
      
1389. 
      
1390. 
      
1391. 
      

复制代码

Weldingspock

Weldingspock 发表于 2023-4-26 19:16
您好，我编译成功后跑您主楼里benchmarks/QS/H2O-32.inp的测试文件，最后电子步显示不收敛，报错信息我放到 ...

而且目前来看只有H2O-32.inp这个测试有问题， H2O-64 和H2O-128都一切正常，非常奇怪这是为什么

xiong123

yu_980630 发表于 2023-3-14 21:46
我在部署工具链的时候出现了图中的提示，其他的安装包都是正常安装，只有安装ELPA时有这种提示，没有像楼主 ...

兄弟，谷歌后可以发现解决方法

冰释之川

Weldingspock 发表于 2023-4-26 19:16
您好，我编译成功后跑您主楼里benchmarks/QS/H2O-32.inp的测试文件，最后电子步显示不收敛，报错信息我放到 ...

我这边没碰到这么奇怪的报错 。。。

564059617

编译本体步骤失败，请帮忙看如何处理，谢谢

冰释之川

564059617 发表于 2023-4-27 11:56
编译本体步骤失败，请帮忙看如何处理，谢谢

没装python3

564059617

冰释之川 发表于 2023-4-27 16:28
没装python3

把python3路径配置上，前面四行错误没有了，但是后面的error还是找不到原因

Weldingspock

冰释之川 发表于 2023-4-27 09:55
我这边没碰到这么奇怪的报错 。。。

已解决，用intel mpi就没事。openmpi会发生内存泄露

564059617

似乎安装结束，最后出错了。请问问题出在哪了C:\Users\yadxz\Desktop\1.png

冰释之川

564059617 发表于 2023-5-2 09:21
似乎安装结束，最后出错了。请问问题出在哪了

往上看原因，应该是popt版没编译出来，只编译出来了sopt版

冰释之川

564059617 发表于 2023-4-27 18:13
把python3路径配置上，前面四行错误没有了，但是后面的error还是找不到原因

清空编译产生的文件后重新编译

564059617

冰释之川 发表于 2023-5-2 10:00
往上看原因，应该是popt版没编译出来，只编译出来了sopt版

谢谢!确实没编译出来

ddddnight

老师，我的处理器是13900k，用了install --target-cpu=generic，但是还是识别不出来CPU
OpenBLAS detected LIBCORE = unknown
OpenBLAS detected ARCH    = x86_64
而且编译出来还用不了AVX2指令集用不起来