bluewhale 发表于 2021-10-17 11:35
用intel PS编译出来后的运行也有问题，考虑用openmpi + gcc编译.

我用intel parallel studio 2019, oneAPI等编译过，使用了很久，没有问题。gcc/gfortran编译出的会比icc/ifort慢（对于openmolcas而言）。如果你要编译MPI版本的话，假设openmolcas用icc/ifort，那么openmpi最好也用intel编译器编译。

用intel PS编译出来后的运行也有问题，考虑用openmpi + gcc编译.

hmlyz 发表于 2021-10-16 14:58
感谢老师的解答 这个问题解决了 我再进行下一步make -j16时又报错了请问是什么原因？

先去掉-j16试试，你机子有16核么？没有的话不要-j16. 另外，机子有多少内存？别是1GB都不到

hmlyz 发表于 2021-10-16 14:58
感谢老师的解答 这个问题解决了 我再进行下一步make -j16时又报错了请问是什么原因？

不好说，改成make -j 1继续编译试试

snljty 发表于 2021-10-15 09:30
你要么没装anaconda3要么没启动anaconda3环境。再看一遍那篇推送，或者你自己pip补一个pyparsing包试试。

感谢老师的解答 这个问题解决了 我再进行下一步make -j16时又报错了请问是什么原因？

1. Scanning dependencies of target espf.exe
   
2. [ 96%] Linking Fortran executable ../../bin/rasscf.exe
   
3. Scanning dependencies of target expbas.exe
   
4. Scanning dependencies of target extf.exe
   
5. Scanning dependencies of target false.exe
   
6. [ 96%] Building Fortran object CMakeFiles/espf/CMakeFiles/espf.exe.dir/main.F90.o
   
7. [ 96%] Building Fortran object CMakeFiles/dynamix/CMakeFiles/dynamix.exe.dir/main.F90.o
   
8. [ 96%] Building Fortran object CMakeFiles/expbas/CMakeFiles/expbas.exe.dir/main.F90.o
   
9. [ 96%] Building Fortran object CMakeFiles/extf/CMakeFiles/extf.exe.dir/main.F90.o
   
10. /tmp/ifortb0YunI.i90: catastrophic error: **Internal compiler error: segmentation violation signal raised** Please report this error along with the circumstances in which it occurred in a Software Problem Report.  Note: File and line given may not be explicit cause of this error.
    
11. [ 96%] Building Fortran object CMakeFiles/false/CMakeFiles/false.exe.dir/main.F90.o
    
12. compilation aborted for /home/Fangma/LYZ/xiugai/OpenMolcas-v21.06/unit_tests/linalg_mod/test_linalg.F90 (code 1)
    
13. make[2]: *** [unit_tests/linalg_mod/CMakeFiles/test_linalg.dir/test_linalg.F90.o] Error 1
    
14. make[1]: *** [unit_tests/linalg_mod/CMakeFiles/test_linalg.dir/all] Error 2
    
15. make[1]: *** Waiting for unfinished jobs....
    
16. [ 96%] Linking Fortran executable ../../bin/casvb.exe
    
17. [ 96%] Linking Fortran executable ../../bin/alaska.exe
    
18. [ 96%] Linking Fortran executable ../../bin/averd.exe
    
19. [ 96%] Linking Fortran executable ../../bin/cht3.exe
    
20. [ 96%] Linking Fortran executable ../../bin/chcc.exe
    
21. [ 96%] Linking Fortran executable ../../bin/caspt2.exe
    
22. [ 96%] Linking Fortran executable ../../bin/cpf.exe
    
23. [ 96%] Linking Fortran executable ../../bin/ccsdt.exe
    
24. [ 96%] Linking Fortran executable ../../bin/espf.exe
    
25. [ 96%] Linking Fortran executable ../../bin/dynamix.exe
    
26. [ 96%] Linking Fortran executable ../../bin/extf.exe
    
27. [ 96%] Linking Fortran executable ../../bin/expbas.exe
    
28. [ 97%] Linking Fortran executable ../bin/test_sorting
    
29. [ 97%] Linking Fortran executable ../../bin/false.exe
    
30. [ 97%] Built target averd.exe
    
31. [ 97%] Built target test_sorting
    
32. [ 97%] Built target extf.exe
    
33. [ 97%] Built target false.exe
    
34. [ 97%] Built target ccsdt.exe
    
35. [ 97%] Built target dynamix.exe
    
36. [ 97%] Built target cht3.exe
    
37. [ 97%] Built target expbas.exe
    
38. [ 97%] Built target cpf.exe
    
39. [ 97%] Built target chcc.exe
    
40. [ 97%] Built target espf.exe
    
41. [ 97%] Built target caspt2.exe
    
42. [ 97%] Built target alaska.exe
    
43. [ 97%] Built target casvb.exe
    
44. [ 97%] Built target rasscf.exe
    
45. make: *** [all] Error 2
    

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你要么没装anaconda3要么没启动anaconda3环境。再看一遍那篇推送，或者你自己pip补一个pyparsing包试试。