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标题: vasp5.4.4运行报错停止 [打印本页]

作者
Author: yuexiatx 时间: 2020-7-24 12:23
标题: vasp5.4.4运行报错停止
58 F= -.31378828E+03 E0= -.31378828E+03  d E =-.503932E-03  mag= -0.0000
MM: 9 -0.309398980359E+03 -0.77874E-03 -0.65608E-03  2904 0.272E-02 0.607E-03
RMM:  10 -0.309399026976E+03 -0.46617E-04 -0.42461E-04  2751 0.101E-02 0.504E-03
RMM:  11 -0.309399034058E+03 -0.70816E-05 -0.73506E-05  2692 0.615E-03 0.365E-03
RMM:  12 -0.309399037766E+03 -0.37088E-05 -0.36746E-05  2690 0.565E-03 0.234E-03
RMM:  13 -0.309399040459E+03 -0.26922E-05 -0.24895E-05  2670 0.503E-03 0.138E-03
RMM:  14 -0.309399041918E+03 -0.14591E-05 -0.12861E-05  2649 0.479E-03 0.120E-03
RMM:  15 -0.309399043290E+03 -0.13725E-05 -0.10703E-05  2608 0.392E-03 0.101E-03
RMM:  16 -0.309399044053E+03 -0.76223E-06 -0.65140E-06  2610 0.379E-03
  58 F= -.31378828E+03 E0= -.31378828E+03  d E =-.503932E-03  mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000504  1 .order -0.000498 -0.000528 -0.000468
trial-energy change: -0.000504  1 .order -0.000498 -0.000528 -0.000468
step: 2.8714(harm=  6.2721)  dis= 0.02877  next Energy=  -313.790080 (dE=-0.231E-02)
trial-energy change: -0.000504  1 .order -0.000498 -0.000528 -0.000468
step: 2.8714(harm=  6.2721)  dis= 0.02877  next Energy=  -313.790080 (dE=-0.231E-02)
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.309397226800E+03 0.18165E-02 -0.15106E+00  4500 0.183E+00 0.311E-01
RMM: 2 -0.309399915365E+03 -0.26886E-02 -0.30466E-02  4495 0.618E-01 0.249E-01
RMM: 3 -0.309400486234E+03 -0.57087E-03 -0.54607E-03  5773 0.127E-01 0.178E-01
Abort(873584489) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Recv: Unknown error class, error stack:
PMPI_Recv(171)........: MPI_Recv(buf=0xcb78498, count=16, dtype=USER<contig>, src=MPI_ANY_SOURCE, tag=917391, comm=0xc4000013, status=0x7ffe1380f550) failed
MPID_Recv(234)........:
MPIDI_OFI_do_irecv(68): failure occurred while allocating memory for a request object
failure occurred while allocating memory for a request object[cli_0]: readline failed
lure occurred while allocating memory for a request objectforrtl: error (78): process killed (SIGTERM)

failure occurred while allocating memory for a request object[cli_0]: readline failed
lure occurred while allocating memory for a request objectforrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
vasp             00000000016D2424  Unknown             Unknown  Unknown
libpthread-2.17.s  00002B2200413630  Unknown             Unknown  Unknown
libpthread-2.17.s  00002B22004105B6  pthread_spin_init    Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
vasp             00000000016D2424  Unknown             Unknown  Unknown
libpthread-2.17.s  00002BA1796B3630  Unknown             Unknown  Unknown
libpthread-2.17.s  00002BA1796B0573  pthread_spin_lock    Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
vasp             00000000016D2424  Unknown             Unknown  Unknown
libpthread-2.17.s  00002B6E394C4630  Unknown             Unknown  Unknown
libpthread-2.17.s  00002B6E394C1573  pthread_spin_lock    Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred

libpthread-2.17.s  00002B6E394C1573  pthread_spin_lock    Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             00000000016D23F3  Unknown             Unknown  Unknown
libpthread-2.17.s  00002B25B1686630  Unknown             Unknown  Unknown
libmpi.so.12.0.0 00002B25AE9D6BF4  MPIR_Err_return_c    Unknown  Unknown
libmpi.so.12.0.0 00002B25AFD69DCC  MPI_Recv             Unknown  Unknown
libmkl_blacs_inte  00002B25ADA19EA1  MKLMPI_Recv          Unknown  Unknown
libmkl_blacs_inte  00002B25ADA1D999  BI_Srecv             Unknown  Unknown
libmkl_blacs_inte  00002B25ADA1DD58  BI_TreeComb          Unknown  Unknown
libmkl_blacs_inte  00002B25ADA0F134  Czgsum2d             Unknown  Unknown
vasp             000000000159EBF4  Unknown             Unknown  Unknown
vasp             0000000001584D55  Unknown             Unknown  Unknown
vasp             0000000001571F49  Unknown             Unknown  Unknown
vasp             0000000001570CEA  Unknown             Unknown  Unknown
vasp             000000000156C584  Unknown             Unknown  Unknown
vasp             0000000000442094  Unknown             Unknown  Unknown
vasp             0000000000DAEA41  Unknown             Unknown  Unknown
vasp             0000000000EB0C43  Unknown             Unknown  Unknown
vasp             000000000153AE9A  Unknown             Unknown  Unknown
vasp             0000000001517746  Unknown             Unknown  Unknown
vasp             000000000040EAE2  Unknown             Unknown  Unknown

VASP在运行一段时间后就会报错停止。调用8核时运行的时间可以长一些，调用12核则运行时间相对减少。
之前是按社长的帖子编译的不知道有没有人遇到过这种情况求解答

作者
Author: wypkdhd 时间: 2020-7-24 13:05
参考我的帖子，内存溢出问题。http://bbs.keinsci.com/thread-16082-1-1.html
第（7）步文件群里有，没了可以在群里艾特我，qq在帖子最下面。

作者
Author: abin 时间: 2020-7-24 16:13
内存不足，或者内存溢出。
楼上提供的方案是更换为合适的mpi版本。
所以尝试更换mpi呗。

作者
Author: yuexiatx 时间: 2020-7-28 15:06
参照二楼的帖子装了mpi2015后可以正常运行了

作者
Author: qiji2017 时间: 2020-11-5 11:04
参照二楼安装mpi2015，一直安装不上去

作者
Author: 静哥哥 时间: 2022-2-16 19:50

yuexiatx 发表于 2020-7-28 15:06
参照二楼的帖子装了mpi2015后可以正常运行了

我也试试，谢谢您

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