Dear Wien2k users,
I am trying to do some calculation with a large system with mpi version but having problem with running the job. I have compiled Wien2k 14.2 with intel libraries and have generated all mpi executables. But our system requires us to use srun instead of mpirun. So I have changed parallel options to srun -n _NP_ -machinefile _HOSTS_ _EXEC_. I also have tried other options that I saw in the mailing list srun -n _NP_ but that didn't work. No new files are created and the dayfile is stuck in lapw0. case.dayfile: ---------------------------------- Calculating GaAs in /lunarc/nobackup/users/eishfh/WIEN2k/test/GaAs on au054 with PID 189944 using WIEN2k_14.2 (Release 15/10/2014) in /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-mpi start (Thu Jun 9 13:14:39 CEST 2016) with lapw0 (100/99 to go) cycle 1 (Thu Jun 9 13:14:39 CEST 2016) (100/99 to go) > lapw0 -p (13:14:39) starting parallel lapw0 at Thu Jun 9 13:14:39 CEST > 2016 -------- .machine0 : 4 processors ------------------- I understood from the userguide that the -p option in runsp_lapw picks up mpi version depending on the form of the .machines file. Here is the .machines file that I have used for this test calculation. # lapw0:au165 au165 au165 au165 1:au165 au165 au165 au165 granularity:1 extrafine:1 lapw2_vector_split:2 So I am wondering if anyone can tell me how can I fix the problem. Thanks, Fhokrul
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