My Community

Hi,

I just installed VASP6.4.3 and run the validation tests, but it was not finished yet. (The manual mentioned that it will take about 5 hr.)

My computer specification is as follows

CPU: XeonE-2278G (16 core)
RAM: 8GB

Could someone check the log file and suggest me to resolve this issue?

Thank you for your help in advance.

Chung-Yul

The testsuite.log contains the output of only 3 tests, if this took more than 18hr then something is seriously wrong with your compilation or setup.

$ grep CASE testsuite.log
CASE: andersen_nve
CASE: andersen_nve
CASE: andersen_nve_constrain_fixed
CASE: andersen_nve_constrain_fixed
CASE: andersen_nve_constrain_fixed_RPR
CASE: andersen_nve_constrain_fixed_RPR

Let's try to figure it out together
Maybe you can share the OUTCAR for the fisrt test by looking for "Total CPU time used" in tests/andersen_nve/OUTCAR
On my laptop it takes:

Total CPU time used (sec):        2.769

Note you can select to run only this test:

$ cd testsuite
$ VASP_TESTSUITE_TESTS="andersen_nve" ./runtest

Hi,

Thank you for your kind response. Here is the OUTCAR file of the first run.

I found

Total CPU time used (sec): 127353.156

Ok, I think the problem is:

running    4 mpi-ranks, with   16 threads/rank, on    1 nodes

Each MPI rank is spawning 16 openmp threads so you are getting all the overhead an no benefit because your machine does not have 64 threads.
Perhaps you have OMP_NUM_THREADS=16 somewhere in your environment variables?
You can check this with

$ echo $OMP_NUM_THREADS

Hi Henrique,

I have solved the problem by updating .bashrc file of root using "export OMP_NUM_THREADS=1"

Thank you for your help.