WSL2下运行ORCA计算TS报错

LYDong

各位老师好，我用WSL2运行ORCA，计算78个原子体系的TS，电脑配置是64核/256G，我分配的是64个核，内存3600MB/核，计算级别是BHandHLYP def2-TZVP(-f)，在计算中途出现ORCA finished with an error in the gradient calculation的报错，请各位老师指导以下，感激不尽。

|  1> ! BHandHLYP def2-TZVP(-f) def2/J RIJCOSX optTS freq tightSCF noautostart miniprint nopop
|  2> %maxcore  3600
|  3> %pal nprocs   64 end
|  4>
|  5> %geom
|  6> Calc_Hess           true
|  7> NumHess             true
|  8> Recalc_Hess         5
|  9> end
| 10>
| 11> %FREQ
| 12> numfreq             false
| 13> anfreq              true
| 14> QuasiRRHO           true
| 15> Temp                523.15
| 16> Pressure            1.0
| 17> end


ORCA finished by error termination in SCF gradient
Calling Command: mpirun -np 64  /home/linying/apps/orca504/orca504/orca_scfgrad_mpi ts.scfgrad.inp ts
Check for SCF gradient-logfiles
[file orca_main/maingopt.cpp, line 1235]: ORCA finished with an error in the gradient calculation

wzkchem5

由这几行输出不足以唯一确定报错原因，需要提供更靠前的几十行的输出

LYDong

wzkchem5 发表于 2024-5-6 15:28
由这几行输出不足以唯一确定报错原因，需要提供更靠前的几十行的输出

你好老师，这是out文件最后的输出：
              *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  18 CYCLES          *
               *****************************************************

Old exchange energy                            =   -136.217037100 Eh
New exchange energy                            =   -136.217176243 Eh
Exchange energy change after final integration =     -0.000139143 Eh
Total energy after final integration           =  -2826.584254616 Eh
Final COS-X integration done in                =     9.163 sec
Total Energy       :        -2826.58425462 Eh          -76915.26786 eV
  Last Energy change         ...    3.1791e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    0.0000e+00  Tolerance :   1.0000e-07
             **** THE GBW FILE WAS UPDATED (ts.gbw) ****
             **** DENSITY ts.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (ts.en.tmp) ****
----------------------
UHF SPIN CONTAMINATION
----------------------

Warning: in a DFT calculation there is little theoretical justification to
         calculate <S**2> as in Hartree-Fock theory. We will do it anyways
         but you should keep in mind that the values have only limited relevance

Expectation value of <S**2>     :     0.766301
Ideal value S*(S+1) for S=0.5   :     0.750000
Deviation                       :     0.016301

             **** THE GBW FILE WAS UPDATED (ts.gbw) ****
             **** DENSITY ts.scfp WAS UPDATED ****
Total SCF time: 0 days 0 hours 19 min 7 sec

Maximum memory used throughout the entire SCF-calculation: 317.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2826.584254615931
-------------------------   --------------------


ORCA finished by error termination in SCF gradient
Calling Command: mpirun -np 64  /home/linying/apps/orca504/orca504/orca_scfgrad_mpi ts.scfgrad.inp ts
Check for SCF gradient-logfiles
[file orca_main/maingopt.cpp, line 1235]: ORCA finished with an error in the gradient calculation

这是Ubuntu的报错输出
linying@DESKTOP-6FDFD7O:/mnt/c/wslfiles$ orca ts.inp>ts.out
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] [[8857,0],0] ORTE_ERROR_LOG: A pipe could not be setup between a daemon and one of its local processes in file odls_default_module.c at line 368
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] [[8857,0],0] ORTE_ERROR_LOG: Bad file descriptor in file odls_default_module.c at line 504
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] [[8857,0],0] ORTE_ERROR_LOG: Bad file descriptor in file odls_default_module.c at line 504
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] mpirun: SIGPIPE detected on fd 13 - aborting
mpirun: abort is already in progress...hit ctrl-c again to forcibly terminate

[DESKTOP-6FDFD7O:11141] mpirun: SIGPIPE detected on fd 13 - aborting
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1801
[DESKTOP-6FDFD7O:11141] PMIX ERROR: UNREACHABLE in file ptl_tcp_component.c at line 1849
--------------------------------------------------------------------------
Open MPI tried to launch a child process but the "IOF child setup"
failed.  This should not happen.  Your job will now abort.

  Local host:        DESKTOP-6FDFD7O
  Application name:  /home/linying/apps/orca504/orca504/orca_scfgrad_mpi
--------------------------------------------------------------------------
[DESKTOP-6FDFD7O:11141] [[8857,0],0] ORTE_ERROR_LOG: A pipe could not be setup between a daemon and one of its local processes in file odls_default_module.c at line 368
[DESKTOP-6FDFD7O:11141] [[8857,0],0] ORTE_ERROR_LOG: A pipe could not be setup between a daemon and one of its local processes in file odls_default_module.c at line 368
[DESKTOP-6FDFD7O:11141] [[8857,0],0] ORTE_ERROR_LOG: A pipe could not be setup between a daemon and one of its local processes in file odls_default_module.c at line 368
[DESKTOP-6FDFD7O:11141] *** Process received signal ***
[DESKTOP-6FDFD7O:11141] Signal: Segmentation fault (11)
[DESKTOP-6FDFD7O:11141] Signal code: Address not mapped (1)
[DESKTOP-6FDFD7O:11141] Failing at address: 0x30
[DESKTOP-6FDFD7O:11141] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x7f04ba46d090]
[DESKTOP-6FDFD7O:11141] [ 1] /home/linying/apps/openmpi411/lib/openmpi/mca_pmix_pmix3x.so(PMIx_Finalize+0x518)[0x7f04ba1691c8]
[DESKTOP-6FDFD7O:11141] [ 2] /home/linying/apps/openmpi411/lib/openmpi/mca_pmix_pmix3x.so(pmix3x_client_finalize+0x3aa)[0x7f04ba1307ba]
[DESKTOP-6FDFD7O:11141] [ 3] /home/linying/apps/openmpi411/lib/openmpi/mca_ess_hnp.so(+0x56ff)[0x7f04ba2496ff]
[DESKTOP-6FDFD7O:11141] [ 4] /home/linying/apps/openmpi411/lib/libopen-pal.so.40(opal_libevent2022_event_base_loop+0xb35)[0x7f04ba6a8105]
[DESKTOP-6FDFD7O:11141] [ 5] mpirun(+0x143a)[0x55b48c66f43a]
[DESKTOP-6FDFD7O:11141] [ 6] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f04ba44e083]
[DESKTOP-6FDFD7O:11141] [ 7] mpirun(+0x11fe)[0x55b48c66f1fe]
[DESKTOP-6FDFD7O:11141] *** End of error message ***
Segmentation fault
[file orca_main/maingopt.cpp, line 1235]: ORCA finished with an error in the gradient calculation

wzkchem5

LYDong 发表于 2024-5-6 09:46
你好老师，这是out文件最后的输出：
              ************************************************ ...

检查是不是openmpi没装对，或者计算指定的核数太多（默认情况下不能超过总物理核数），另外检查WSL是否对计算用的核数/内存有额外限制

LYDong

wzkchem5 发表于 2024-5-6 17:48
检查是不是openmpi没装对，或者计算指定的核数太多（默认情况下不能超过总物理核数），另外检查WSL是否对 ...

谢谢老师指点