ORCA 6.0.0 并行计算出错

myzpku

下载了ORCA 6.0.0。按照要求安装了openmpi 4.1.6，测试了一个简单并行计算出现如下错误

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

在openmpi-4.1.6/lib里面并没有找到libimf.so以及libelf.so.0，搜了一下这些是intel的library，但我计算时并没有load intel的东西。不知道应该怎样解决这个问题。

wangzuwei

这些应该是mkl的库，可以试试load一下oneapi

myzpku

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

刚试了，感觉load oneapi以后openmpi和intel MPI的library有冲突，会出现更多的错误

我现在都怀疑是某些intel library被secretly loaded造成的，因为orca应该不需要这些东西

喝了假咖啡

各位老师，请问ORCA的CPCM和SMD溶剂模型哪个耗时少？

myzpku

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？

应该是极其接近的，SMD本质就是pcm加上了一些empirical的非静电相互作用

sobereva

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？

当前问题和帖子主题无关，不要借别人帖子提问，这会扰乱论坛讨论秩序

smooth85

大概率是Intel 的编译器比你安装的openmpi优先权更高，所以调用了Intel的mpi.
运行 which mpirun 看看调用的是那个就知道了。