VASP 5.4.4 gets stuck when running in parallel

Questions regarding compilation of VASP on various platforms.

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VASP 5.4.4 gets stuck when running in parallel

#1 Post by heisen » Thu Jun 21, 2018 10:23 am

I installed and compiled VASP 5.4.4 to run in parallel in standard mode. We use the intel 2016 compilers.
When I run VASP in serial, it runs fine. When I try to run in parallel using "mpirun -n 4 vasp" the program gets stuck (no error message and no exiting of the program )at:

Screen output:

'''running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
vasp. (build Nov 19 2017 13:49:25) complex

POSCAR found : 1 types and 2 ions
scaLAPACK will be used
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)

and in OUTCAR :

Maximum index for augmentation-charges 1743 (set IRDMAX)


initial charge from wavefunction
First call to EWALD: gamma= 0.518
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3

FEWALD: cpu time 0.0000: real time 0.0014

--------------------------------------- Iteration 1( 1) ---------------------------------------

As there is no error message it is very hard for me to determine what the problem is,
Thank you for your help,
Dr. Helen Eisenberg,
Fritz Haber Center for Molecular Dynamics,
Hebrew University of Jerusalem

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Re: VASP 5.4.4 gets stuck when running in parallel

#2 Post by admin » Fri Aug 31, 2018 9:30 am

Dear Dr Eisenberg,
sorry, but this question cannot be answered based on the information you give.

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Re: VASP 5.4.4 gets stuck when running in parallel

#3 Post by alex » Fri Aug 31, 2018 1:31 pm

Hi Helen,

please do a basic check on your MPI implementation. They mostly come along with your package. Or ask your sysop.
It this is ok, you might check if you have node to node access, e.g. log in on node01 and try to connect to node02, node03, ... via the specified login shell. The trick is that you have to be allowed to login from every node to each node.