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标题: 在结构优化过程中只跑了2~3个离子步就停止是什么原因？ [打印本页]

作者
Author: ComputationPawn 时间: 2023-2-12 10:06
标题: 在结构优化过程中只跑了2~3个离子步就停止是什么原因？
错误如下，程序刚跑了2~3个离子步就出现了这种错误，是因为模型构建的问题吗？
这套INCAR最初是用于FeN4和NiN4模型的，现在用于3N-Fe-Ni-N3模型就出现了这种错误，是因为我模型构建的问题还是其他问题？请大家指出错误
我应该是尝试跑了两次，第一次忘了加OPTCELL文件，第二次补充上了OPTCELL，其余INCAR,POSCAR,POTCAR,KPOINTS均一致。
第一次错误信息是这样的：
（1）
RMM:  77 -0.426100173210E+03 0.22964E+04 -0.10373E+02  5889 0.490E+01 0.186E+02
RMM:  78 -0.460039368747E+03 -0.33939E+02 -0.34541E+02  5757 0.322E+01 0.223E+02
RMM:  79 -0.456519053874E+03 0.35203E+01 -0.53352E+01  6013 0.115E+01 0.196E+02
RMM:  80 -0.436946221417E+03 0.19573E+02 -0.15003E+01  5352 0.990E+00 0.167E+02
RMM:  81 -0.435819272299E+03 0.11269E+01 -0.51362E+00  5402 0.608E+00 0.162E+02
RMM:  82 -0.422504751847E+03 0.13315E+02 -0.18014E+01  4545 0.135E+01 0.156E+02
RMM:  83 -0.420362024063E+03 0.21427E+01 -0.26245E+01  4499 0.962E+00 0.154E+02
RMM:  84 -0.421110898622E+03 -0.74887E+00 -0.10187E+01  4633 0.496E+00 0.149E+02
RMM:  85 -0.423400142853E+03 -0.22892E+01 -0.65683E+00  4483 0.290E+00 0.144E+02
RMM:  86 -0.422002966959E+03 0.13972E+01 -0.33116E+00  4238 0.299E+00 0.141E+02
RMM:  87 -0.481908173208E+03 -0.59905E+02 -0.32088E+01  4574 0.886E+00 0.159E+02
RMM:  88 -0.430931380176E+03 0.50977E+02 -0.11037E+01  4036 0.624E+00 0.137E+02
RMM:  89 -0.424286879277E+03 0.66445E+01 -0.59590E+00  4249 0.360E+00 0.127E+02
RMM:  90 -0.423370055313E+03 0.91682E+00 -0.11726E+01  3976 0.618E+00 0.122E+02
RMM:  91 -0.426962829968E+03 -0.35928E+01 -0.37868E+00  4152 0.390E+00 0.130E+02
RMM:  92 -0.433022268227E+03 -0.60594E+01 -0.50485E+01  4301 0.187E+01 0.105E+02
{ 7, 6}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 7, 4}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 7, 5}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 7, 7}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 5}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 7}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 4}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 6}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 7, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 7, 1}:  On entry to

第二次出现了一些更奇怪的错误：
（2）
RMM:  29 -0.225082022815E+03 0.81539E+00 -0.28342E-01  5259 0.770E-01 0.557E+02
RMM:  30 -0.225320492350E+03 -0.23847E+00 -0.10123E-01  5800 0.792E-01 0.556E+02
RMM:  31 -0.222057076782E+03 0.32634E+01 -0.10195E+00  5383 0.320E+00 0.550E+02
RMM:  32 -0.324350899465E+03 -0.10229E+03 0.18131E+01  3954 0.123E+02 0.540E+02
RMM:  33 -0.222963727794E+03 0.10139E+03 0.37386E+00  4213 0.280E+01 0.548E+02
RMM:  34 -0.223732924584E+03 -0.76920E+00 -0.49761E+00  5669 0.403E+00 0.547E+02
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp_std          00000000015DCC04  Unknown             Unknown  Unknown
libpthread-2.17.s  00002B6DBDC1D5D0  Unknown             Unknown  Unknown
libmkl_blacs_inte  00002B6DBC4FA9A7  blacs_gridinfo__    Unknown  Unknown
vasp_std          00000000014B2BF3  Unknown             Unknown  Unknown
vasp_std          000000000149C1BF  Unknown             Unknown  Unknown
vasp_std          000000000043D9FF  Unknown             Unknown  Unknown
vasp_std          0000000000D4A1FC  Unknown             Unknown  Unknown
vasp_std          0000000000E44CE2  Unknown             Unknown  Unknown
vasp_std          000000000146DE48  Unknown             Unknown  Unknown
vasp_std          000000000144AF21  Unknown             Unknown  Unknown
vasp_std          000000000040B01E  Unknown             Unknown  Unknown
libc-2.17.so    00002B6DBE14E3D5  __libc_start_main    Unknown  Unknown
vasp_std          000000000040AF29  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp_std          00000000015DCC04  Unknown             Unknown  Unknown
libpthread-2.17.s  00002B6E6315B5D0  Unknown             Unknown  Unknown
libmkl_blacs_inte  00002B6E61A34E35  igamn2d_             Unknown  Unknown
vasp_std          00000000014B2D5B  Unknown             Unknown  Unknown
vasp_std          000000000149C1BF  Unknown             Unknown  Unknown
vasp_std          000000000043D9FF  Unknown             Unknown  Unknown
vasp_std          0000000000D4A1FC  Unknown             Unknown  Unknown
vasp_std          0000000000E44CE2  Unknown             Unknown  Unknown
vasp_std          000000000146DE48  Unknown             Unknown  Unknown
vasp_std          000000000144AF21  Unknown             Unknown  Unknown
vasp_std          000000000040B01E  Unknown             Unknown  Unknown
libc-2.17.so    00002B6E6368C3D5  __libc_start_main    Unknown  Unknown
vasp_std          000000000040AF29  Unknown             Unknown  Unknown
srun: error: h08r1n39: tasks 32,40: Exited with exit code 174
srun: launch/slurm: _step_signal: Terminating StepId=2425540.0
slurmstepd: error: *** STEP 2425540.0 ON h08r1n39 CANCELLED AT 2023-02-11T20:39:07 ***
*** Error in `/work/home/acr0g7mkna/vasp.5.4.4/bin/vasp_std': free(): corrupted unsorted chunks: 0x000000000bef0cc0 ***

作者
Author: lx199212 时间: 2023-2-13 09:03
本帖最后由 lx199212 于 2023-2-13 09:04 编辑

把ulimit -s unlimited命令加入到~/.bashrc里重新进入终端再试，此命令可以避免某些操作系统对堆栈内存可用尺寸进行过严限制的问题，社长安装VASP的帖子里面有说，你可以试试

作者
Author: ComputationPawn 时间: 2023-2-13 16:12

lx199212 发表于 2023-2-13 09:03
把ulimit -s unlimited命令加入到~/.bashrc里重新进入终端再试，此命令可以避免某些操作系统对堆栈内存可用 ...

好的，谢谢。我按照您说的方法尝试一下

作者
Author: Allin 时间: 2024-1-2 15:36
请问您解决了吗

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