Thanks for all the information and suggestions. I have tried to change -lmkl_blacs_intelmpi_lp64 to -lmkl_blacs_lp64 and recompile. However, I got the following error message in the screen output
LAPW0 END [cli_14]: [cli_15]: [cli_6]: aborting job: Fatal error in PMPI_Comm_size: Invalid communicator, error stack: PMPI_Comm_size(110): MPI_Comm_size(comm=0x5b, size=0x7f190c) failed PMPI_Comm_size(69).: Invalid communicator aborting job: Fatal error in PMPI_Comm_size: Invalid communicator, error stack: PMPI_Comm_size(110): MPI_Comm_size(comm=0x5b, size=0x7f190c) failed PMPI_Comm_size(69).: Invalid communicator ....... [z0-5:mpispawn_0][readline] Unexpected End-Of-File on file descriptor 20. MPI process died? [z0-5:mpispawn_0][mtpmi_processops] Error while reading PMI socket. MPI process died? [z0-5:mpispawn_0][child_handler] MPI process (rank: 14, pid: 11260) exited with status 1 [z0-5:mpispawn_0][child_handler] MPI process (rank: 3, pid: 11249) exited with status 1 [z0-5:mpispawn_0][child_handler] MPI process (rank: 6, pid: 11252) exited with status 1 ..... Previously I compiled the program with -lmkl_blacs_intelmpi_lp64 and the mpi parallelization on a single node seems to be working. I notice that during the run, the *.error files have finite sizes, but I re-examine them after the job finished and there were no errors written inside (and the files have 0kb now). Does this indicates that the mpi is not running probably at all even on a single node? But I have checked the output result and it's in agreement with the non-mpi results..(for some simple cases) I also tried changing the mpirun to mpiexec as suggested by Prof. Marks by setting: setenv WIEN_MPIRUN "/usr/local/mvapich2-icc/bin/mpiexec -np _NP_ -f _HOSTS_ _EXEC_" in the parallel_option. In this case, the program does not run and also does not terminate (qstat on cluster just gives 00:00:00 for the time with a running status).. Regards, Fermin
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