VASP is running on 1 core 1 node only
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VASP is running on 1 core 1 node only
Dear experts,
I recently installed VASP.6.4.2 and it was compiled successfully. While running calculations I get the following in the OUTCAR even after using multiple cores-
running 1 mpi-ranks, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
I have attached the OUTCAR, makefile.include and makefile files here. Please let me know if it was installed parallelly o serially and how to correct it. Thank you.
I recently installed VASP.6.4.2 and it was compiled successfully. While running calculations I get the following in the OUTCAR even after using multiple cores-
running 1 mpi-ranks, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
I have attached the OUTCAR, makefile.include and makefile files here. Please let me know if it was installed parallelly o serially and how to correct it. Thank you.
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Re: VASP is running on 1 core 1 node only
How did you start the calculation? You did use a variant of
didn't you?
Another possible scenario is that the mpi library used to compile the code is not the same used to run the executable. In that case you would expect to see the VASP output number_of_processes times, every time using serial execution. This can happen on clusters or supercomputers if the modules loaded during compilation are different from the one during the execution.
If neither of the above solves the issue then please add the output of building VASP, your execution script or command, and the standard output of VASP to your reply. You may also try if
prints 4 times Hello, World! to check the sanity of your MPI setup.
Code: Select all
mpirun -np number_of_processes path/to/vasp/executable
Another possible scenario is that the mpi library used to compile the code is not the same used to run the executable. In that case you would expect to see the VASP output number_of_processes times, every time using serial execution. This can happen on clusters or supercomputers if the modules loaded during compilation are different from the one during the execution.
If neither of the above solves the issue then please add the output of building VASP, your execution script or command, and the standard output of VASP to your reply. You may also try if
Code: Select all
mpirun -np 4 echo "Hello, World!"
Martin Schlipf
VASP developer
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Re: VASP is running on 1 core 1 node only
Thank you for the reply.
Yes I had used mpirun -np to execute the run. I have attached the makefile.include i have used to compile vasp and the output messages produced at that time (compile.txt). I should mention that, I have compiled vasp exactly like that in one of the HPCs of my institute and it runs perfectly fine. But I am not able to run the same parallelly in another HPC. I have also attached the job script I used to execute the calculation. Thank you.
Yes I had used mpirun -np to execute the run. I have attached the makefile.include i have used to compile vasp and the output messages produced at that time (compile.txt). I should mention that, I have compiled vasp exactly like that in one of the HPCs of my institute and it runs perfectly fine. But I am not able to run the same parallelly in another HPC. I have also attached the job script I used to execute the calculation. Thank you.
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Re: VASP is running on 1 core 1 node only
Thank you for the output. This confirms that you are in this scenario.
Notice that you use mpiifort (Intel MPI) to compile your code but load OpenMPI in your jobscript. As a result you get 8 parallel executions of VASP on 1 rank instead of 1 parallel execution of VASP on 8 ranks. Please either recompile with OpenMPI or load the Intel MPI in your jobscript.martin.schlipf wrote: ↑Wed Oct 11, 2023 6:50 amAnother possible scenario is that the mpi library used to compile the code is not the same used to run the executable. In that case you would expect to see the VASP output number_of_processes times, every time using serial execution. This can happen on clusters or supercomputers if the modules loaded during compilation are different from the one during the execution.
Martin Schlipf
VASP developer
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- Newbie
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Re: VASP is running on 1 core 1 node only
Thank you for the suggestion. The issue was finally fixed by not loading the openmpi module.