ORCA 6.0.0 并行计算出错 - 计算化学公社

Atom 0O basis set group => 1
Atom 1H basis set group => 2
Atom 2H basis set group => 2
dlerror: libelf.so.0: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libelf.so.0: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libelf.so.0: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libelf.so.0: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libelf.so.0: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
dlerror: libimf.so: cannot open shared object file: No such file or directory
[nodeA:500744] *** An error occurred in MPI_Comm_split_type
[nodeA:500744] *** reported by process [347209729,3]
[nodeA:500744] *** on communicator MPI_COMM_WORLD
[nodeA:500744] *** MPI_ERR_OTHER: known error not in list
[nodeA:500744] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
[nodeA:500744] *** and potentially your MPI job)
[nodeA:499799] 1 more process has sent help message help-mpi-errors.txt / mpi_errors_are_fatal
[nodeA:499799] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

ORCA finished by error termination in Startup
Calling Command: mpirun -np 4  /home/xxx/orca_6_0_0/orca_startup_mpi h2o.int.tmp h2o
[file orca_tools/qcmsg.cpp, line 394]:
  .... aborting the run

[file orca_tools/qcmsg.cpp, line 394]:
  .... aborting the run

wangzuwei 发表于 2024-9-1 03:11
这些应该是mkl的库，可以试试load一下oneapi

喝了假咖啡发表于 2024-9-1 09:30
各位老师，请问ORCA的CPCM和SMD溶剂模型哪个耗时少？