VASP Forum

Hello,

I installed vasp 6.5.1 on a linux cluster. While the installation succeeded and the tests ran, I got some error messages which asked me to inspect individual outputs. I am attaching my makefile, where I did not make many changes except for MKLROOT commented out (it is defined once I load the module). I would greatly appreciate your advice!

Best,
Zoe

Hello Zoe!

I had a look into your attached testsuite.log and found that there seems to be an issue with the MPI environment. The makefile.include suggests that you were using Intel's oneAPI for building VASP. However, when the binaries were executed while running the testsuite with (see top of testsuite.log)

VASP_TESTSUITE_EXE_STD="mpirun -np 4 /projects/twist2d/modules/vasp/vasp.6.5.1/testsuite/../bin/vasp_std"

there was not the mpirun command from Intel's oneAPI used (maybe the one from OpenMPI instead?). One can see this from the log file where every line is duplicated four times, like this:

...
andersen_nve step STD
entering run_vasp_g
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on    1 cores,    1 groups
 distr:  one band on    1 cores,    1 groups
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on    1 cores,    1 groups
 vasp.6.5.1 10Mar25 (build Aug 30 2025 13:05:44) gamma-only

 vasp.6.5.1 10Mar25 (build Aug 30 2025 13:05:44) gamma-only

 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on    1 cores,    1 groups
 vasp.6.5.1 10Mar25 (build Aug 30 2025 13:05:44) gamma-only

 vasp.6.5.1 10Mar25 (build Aug 30 2025 13:05:44) gamma-only
...

Normally, the line with running should look like this and appear only once:

 running    4 mpi-ranks, with    1 threads/rank, on    1 nodes

Please make sure that the correct mpirun command is used when running the testsuite, e.g., by loading the same environment modules you used for compiling. Usually, you can check which MPI your mpirun command belongs by running:

mpirun --version
# or
mpirun -show
# or
which mpirun

I hope this fixes the issues with the testsuite for you!

All the best,
Andreas Singraber