计算化学公社

标题: 求助: VASP频率计算中途停止且无报错 [打印本页]

作者
Author: chust 时间: 2021-8-11 15:23
标题: 求助: VASP频率计算中途停止且无报错
大家好, 我希望计算吸附在金属表面的分子振动频率 (金属原子固定, 分子自由), 但试了很多次, 计算总是在进行大半后突然停止 (在什么时候停止好像是随机的, 每次不一样), 命令行和OUTCAR没有任何错误信息, VASP是自己编译的, 编译过程遵循版主的帖子, 版本是5.4.4和6.1.0, 两个版本都有同样问题. 希望大佬帮忙看看怎么解决, 非常感谢!

输入文件如下:

#########
# INCAR
#########

PREC = NORMAL
ENCUT = 400
LREAL = AUTO
ISYM = 0
ISPIN = 1
EDIFF = 1E-4
NSW = 1
IBRION = 5
NFREE = 2
POTIM = 0.02
ISMEAR = 0
SIGMA = 0.2
NCORE = 24
ALGO = Fast
NWRITE = 4

#########
# KPOINTS
#########

KPT-Resolved Value to Generate K-Mesh: 0.000
0
Gamma
1 1 1
0.0  0.0  0.0

#########
# POSCAR
#########

ZnPc_Ag100
1.00000000000000
20.6849500000000006 0.0000050000000000 0.0000020000000000
   0.0000000000000000 20.6849500000000006 -0.0000020000000000
   0.0000000000000000 0.0000000000000000 24.1369900000000008
H C N Zn Ag
16 32    8    1 100
Selective dynamics
Direct
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  0.8999299999999977  0.9000600000000034  0.1651900000000026 F F F

#########
# OUTCAR 最后几行
#########

Subroutine IBZKPT returns following result:
===========================================

Found    1 irreducible k-points:

Following reciprocal coordinates:
         Coordinates             Weight
  0.000000  0.000000  0.000000    1.000000

Following cartesian coordinates:
         Coordinates             Weight
  0.000000  0.000000  0.000000    1.000000

WAVPRE:  cpu time 0.3160: real time 0.3842
FEWALD:  cpu time 0.0092: real time 0.0092

real space projection operators:
  total allocation :    44498.14 KBytes
  max/ min on nodes  :    2483.88    2026.06

ORTHCH:  cpu time 3.7641: real time 3.7643
   LOOP+:  cpu time  245.2372: real time  245.4212

--------------------------------------- Iteration 227( 1)  ---------------------------------------

POTLOK:  cpu time 0.4777: real time 0.4794
SETDIJ:  cpu time 0.0142: real time 0.0142

#########
# 命令行输出, 最后几行
#########

225 F= -.77658809E+03 E0= -.77654307E+03  d E =-.900414E-01
Finite differences progress:
  Degree of freedom: 112/171
  Displacement:       2/  2
  Total:          224/342
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.776587976565E+03 0.11419E-03 -0.11164E+00  2216 0.657E-01 0.231E-01
RMM: 2 -0.776588273356E+03 -0.29679E-03 -0.12180E-02  2217 0.654E-02 0.148E-01
RMM: 3 -0.776588175204E+03 0.98152E-04 -0.14523E-03  2222 0.187E-02 0.103E-01
RMM: 4 -0.776588196309E+03 -0.21105E-04 -0.36126E-04  2224 0.114E-02 0.102E-01
RMM: 5 -0.776587953847E+03 0.24246E-03 -0.78491E-05  2222 0.628E-03 0.179E-02
RMM: 6 -0.776587972336E+03 -0.18489E-04 -0.15077E-05  1744 0.264E-03 0.821E-03
RMM: 7 -0.776587972443E+03 -0.10675E-06 -0.20617E-06  1374 0.116E-03
226 F= -.77658797E+03 E0= -.77654293E+03  d E =-.900811E-01
Finite differences progress:
  Degree of freedom: 113/171
  Displacement:       1/  2
  Total:          225/342
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)

作者
Author: wypkdhd 时间: 2021-8-11 18:00
我觉得你如果是单机，请放log文件，如果是超算，请放out文件，那边可能有提示。

作者
Author: chust 时间: 2021-8-11 22:23

wypkdhd 发表于 2021-8-11 18:00
我觉得你如果是单机，请放log文件，如果是超算，请放out文件，那边可能有提示。

非常感谢您的回复! 我是在单机做的计算, 您说的log文件指的是类似"mpirun -np 48 vasp_gam > vasp_run.log"吗? 如果是的话, 好像就类似上面贴出的命令行输出, 具体内容如下. 不知道为什么毫无提示, 就突然停止了...

182 F= -.64190723E+03 E0= -.64138266E+03  d E =-.104913E+01
Finite differences progress:
  Degree of freedom:  91/171
  Displacement:       1/  2
  Total:          181/342
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.641897885437E+03 0.93847E-02 -0.38051E+00  1554 0.157E+00 0.637E-01
RMM: 2 -0.641902958128E+03 -0.50727E-02 -0.10022E-01  1567 0.270E-01 0.316E-01
RMM: 3 -0.641901772857E+03 0.11853E-02 -0.70976E-03  1473 0.612E-02 0.179E-01
RMM: 4 -0.641901786036E+03 -0.13179E-04 -0.20049E-03  1413 0.344E-02 0.145E-01
RMM: 5 -0.641901059693E+03 0.72634E-03 -0.49696E-04  1053 0.190E-02 0.362E-02
RMM: 6 -0.641901080525E+03 -0.20832E-04 -0.97949E-05 910 0.921E-03
183 F= -.64190108E+03 E0= -.64137760E+03  d E =-.104697E+01
Finite differences progress:
  Degree of freedom:  91/171
  Displacement:       2/  2
  Total:          182/342
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.641906054158E+03 -0.49945E-02 -0.19257E+00  1554 0.114E+00 0.391E-01
RMM: 2 -0.641907381085E+03 -0.13269E-02 -0.39184E-02  1549 0.166E-01 0.213E-01
RMM: 3 -0.641907483929E+03 -0.10284E-03 -0.36918E-03  1457 0.444E-02 0.171E-01

作者
Author: abin 时间: 2021-8-11 23:27
ldd /path/to/vasp_std
ldd /path/to/vasp_gam

报告输出.

作者
Author: chust 时间: 2021-8-12 01:48
本帖最后由 chust 于 2021-8-12 01:52 编辑

abin 发表于 2021-8-11 23:27
ldd /path/to/vasp_std
ldd /path/to/vasp_gam

您好, 非常感谢您的回复! 按照您的建议, 电脑输出的结果如下, 您看能看出什么问题吗? 非常感谢!

------------------------------

$ ldd /home/c/programs/vasp/vasp.5.4.4/bin/vasp_gam
      linux-vdso.so.1 (0x00007ffd3ffaf000)
      libmkl_intel_lp64.so => /home/c/programs/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_intel_lp64.so (0x0000153de21c9000)
      libmkl_sequential.so => /home/c/programs/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so (0x0000153de0c1d000)
      libmkl_core.so => /home/c/programs/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so (0x0000153ddca8f000)
      libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x0000153ddc890000)
      libmkl_blacs_intelmpi_lp64.so => /home/c/programs/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x0000153ddc64e000)
      libmpifort.so.12 => /home/c/programs/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/libmpifort.so.12 (0x0000153ddc2a1000)
      libmpi.so.12 => /home/c/programs/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/release/libmpi.so.12 (0x0000153dd9014000)
      libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x0000153dd900e000)
      librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x0000153dd9001000)
      libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x0000153dd8fde000)
      libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x0000153dd8e8f000)
      libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x0000153dd8c9d000)
      libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x0000153dd8c82000)
      /lib64/ld-linux-x86-64.so.2 (0x0000153de2d19000)
      libfabric.so.1 => /home/c/programs/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/lib/libfabric.so.1 (0x0000153dd8a47000)

------------------------------

$ ldd /home/c/programs/vasp/vasp.5.4.4/bin/vasp_std

      linux-vdso.so.1 (0x00007ffcb61be000)
      libmkl_intel_lp64.so => /home/c/programs/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_intel_lp64.so (0x0000148275d1f000)
      libmkl_sequential.so => /home/c/programs/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_sequential.so (0x0000148274773000)
      libmkl_core.so => /home/c/programs/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_core.so (0x00001482705e5000)
      libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00001482703e6000)
      libmkl_blacs_intelmpi_lp64.so => /home/c/programs/intel/compilers_and_libraries/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so (0x00001482701a4000)
      libmpifort.so.12 => /home/c/programs/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/libmpifort.so.12 (0x000014826fdf7000)
      libmpi.so.12 => /home/c/programs/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/release/libmpi.so.12 (0x000014826cb6a000)
      libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x000014826cb64000)
      librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x000014826cb57000)
      libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x000014826cb34000)
      libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x000014826c9e5000)
      libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x000014826c7f3000)
      libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x000014826c7d8000)
      /lib64/ld-linux-x86-64.so.2 (0x000014827686f000)
      libfabric.so.1 => /home/c/programs/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/lib/libfabric.so.1 (0x000014826c59d000)

作者
Author: abin 时间: 2021-8-12 11:37

chust 发表于 2021-8-12 01:48
您好, 非常感谢您的回复! 按照您的建议, 电脑输出的结果如下, 您看能看出什么问题吗? 非常感谢!

----- ...

用官方推荐的工具链呀.

具体看 vasp wiki.

不要对于official manual自行发挥.
看二手参考资料, 要谨慎.

作者
Author: abin 时间: 2021-8-12 11:38

chust 发表于 2021-8-12 01:48
您好, 非常感谢您的回复! 按照您的建议, 电脑输出的结果如下, 您看能看出什么问题吗? 非常感谢!

----- ...

用官方推荐的工具链呀.

具体看 vasp wiki.

不要对于official manual自行发挥.
看二手参考资料, 要谨慎.

作者
Author: wypkdhd 时间: 2021-8-12 20:23

chust 发表于 2021-8-12 01:48
您好, 非常感谢您的回复! 按照您的建议, 电脑输出的结果如下, 您看能看出什么问题吗? 非常感谢!

----- ...

我好像知道你啥问题了，你输入which mpiexec 还有 which ifort。

作者
Author: wypkdhd 时间: 2021-8-12 20:24
然后你如果显示的都是2019.1.144。那你可以去看我帖子，把mpi换成2015.

作者
Author: 沉迷计算 时间: 2021-10-16 18:13
您好，想请教一下，最后是怎么解决这个问题的？

欢迎光临计算化学公社 (http://bbs.keinsci.com/)