Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.
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jun_yin2
- Newbie
- Posts: 25
- Joined: Wed Jul 20, 2022 7:18 am
#1
Post
by jun_yin2 » Mon Jul 24, 2023 7:50 am
Hi,
I was triyng to install 6.4.2 on remote Slurm cluster. First I loaded this module:
Code: Select all
$ module list
Currently Loaded Modulefiles:
1) gcc/11.1.0 2) openmpi/4.1.4 3) intel/2020
Then I complied using makefile.include template made of makefile.include.gnu_ompi_mkl_omp. I added some precomplier option:
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-Duse_shmem \
-Dshmem_bcast_buffer \
-Dshmem_rproj \
-Dsysv
Then I
However error showed:
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ml_ff_struct.F:15:11:
15 | USE mpi_f08, ONLY : MPI_Win
| 1
Fatal Error: Cannot open module file ‘mpi_f08.mod’ for reading at (1): No such file or directory
compilation terminated.
make[2]: *** [ml_ff_struct.o] Error 1
make[2]: Leaving directory `/lustre/scratch/project/k1555/TieYuan/software/vasp.6.4.2_2/vasp.6.4.2/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/lustre/scratch/project/k1555/TieYuan/software/vasp.6.4.2_2/vasp.6.4.2/build/std'
make: *** [std] Error 2
After I deleted the precomplier option, installation succeeded. So I think might something went wrong with openmpi and precomplier option, but I cannot figure out the question. Hope you can help me solve the problem. Thanks.
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pedro_melo
- Global Moderator
- Posts: 127
- Joined: Thu Nov 03, 2022 1:03 pm
#2
Post
by pedro_melo » Tue Aug 01, 2023 11:18 am
Dear jun_yin2,
I am not sure what the issue is here. Could you upload both versions of the makefile.include that you used?
Kind regards,
Pedro Melo
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juergen.furthmueller
- Newbie
- Posts: 10
- Joined: Fri Nov 08, 2019 9:46 am
#3
Post
by juergen.furthmueller » Fri Sep 08, 2023 11:42 am
There is a little "bug" in file ml_ff_struct.F : In this file some shmem-related statement "USE mpi_f08, ONLY : MPI_Win" occurs
whch needs to be embedded into some "#ifndef sysv ... #endif". Adding these preprocessor statements all should work fine then.
Best regards,
Jürgen Furthmüller