Windows版下使用Multiwfn脚本计算resp时MPI报错

Niohe

错误信息如下，查了系统变量，也加了mpiexec变量

Net charge was not defined. Default to 0

Spin multiplicity was not defined. Default to 1

Solvent name was not defined. Default to water

Running optimization task via ORCA...

ERROR: Error reported: failed to launch'C:\orca503\orca_g

toint_mpi.exe opt.int.tmp opt' on LAPTOP

Error (2) The system cannot find the file specified.

[file orca_tools/qcmsg.cpp, line 465]:

  .... aborting the run

opt.out文件最后报错内容是：

ORCA finished by error termination in GTOInt

Calling Command: mpiexec -np 6 C:\U\orca503\orca_gtoint_mpi.exe opt.int.tmp opt

[file orca_tools/qcmsg.cpp, line 465]:

  .... aborting the run

这个怎么解决？谢谢

sobereva

先确保可以手动正常通过命令行并行执行ORCA
并且确保ORCA是最新版本
并且确保下文里脚本中的ORCA=后面的路径确实写了ORCA可执行文件的绝对路径
ORCA结合Multiwfn计算RESP、RESP2和1.2*CM5原子电荷的懒人脚本
http://sobereva.com/637（http://bbs.keinsci.com/thread-28178-1-1.html）

Niohe

sobereva 发表于 2022-3-28 09:53
先确保可以手动正常通过命令行并行执行ORCA
并且确保ORCA是最新版本
并且确保下文里脚本中的ORCA=后面的 ...

是的。然后设置脚本RESP_ORCA中nprocs=1时计算可以完成。看起来是mpi出问题了，但是mpi的环境变量也设置了。用http://sobereva.com/451 帖子里的test.inp单独运行 orca test.inp test.out也是报错ERROR: Error reported: failed to launch 'test.out C:\orca503\orca_gtoint_mpi.exe test.int.tmp test' on LAPTOP
Error (2) The system cannot find the file specified.


ORCA finished by error termination in GTOInt
Calling Command: mpiexec -np 4 test.out C:\orca503\orca_gtoint_mpi.exe test.int.tmp test
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run


[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

sobereva

重装MSMPI再试
死活不行就用linux版

Niohe

sobereva 发表于 2022-3-28 12:46
重装MSMPI再试
死活不行就用linux版

在wsl2里面试着跑了下，单独orca test.inp > test.out 可以跑完，
但是用脚本或者加上mpiexec -n也会报错

4 total processes failed to start

ORCA finished by error termination in GTOInt
Calling Command: mpirun -np 4 test.out /opt/orca503/orca_gtoint_mpi test.int.tmp test
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run