Dear WIEN2k users, I have the following problem. I am trying to do parallel computing on a cluster. Whenever I run a job on the cluster on one node both the MPI and k-point parallelization work fine. However, when I try to go to several nodes the job does not do anything. The script just gets stuck on lapw0 whenever MPI is implemented, the k-point parallelization does not give a problem when running on multiple nodes. Additionally, if instead I try to run a job where lapw0 is running parallel only on one node on multiple processors, but lapw1 and lapw2 are run on multiple nodes, then again there is no problem. I do not get an error while running lapw0 parallel over multiple nodes: the job doesn't do anything. The assigned nodes are scheduled to the job, but the load on the nodes stays at 0%. When I forcibly stop the job then I get these following errors:
[mpiexec@n05-38] HYDU_sock_write (../../utils/sock/sock.c:417): write error (Bad file descriptor) [mpiexec@n05-38] HYD_pmcd_pmiserv_send_signal (../../pm/pmiserv/pmiserv_cb.c:252): unable to write data to proxy [mpiexec@n05-38] ui_cmd_cb (../../pm/pmiserv/pmiserv_pmci.c:174): unable to send signal downstream [mpiexec@n05-38] HYDT_dmxu_poll_wait_for_event (../../tools/demux/demux_poll.c:76): callback returned error status [mpiexec@n05-38] HYD_pmci_wait_for_completion (../../pm/pmiserv/pmiserv_pmci.c:500): error waiting for event [mpiexec@n05-38] main (../../ui/mpich/mpiexec.c:1130): process manager error waiting for completion In the example above I tried to run a job on nodes n05-32 and n05-38. The operating system on the cluster is CentOS 7<http://www.centos.org/>. The cluster consists of a master node where Mau and Torque are running (PBS implementation). The cluster is set up so that rsh can be used instead of ssh. I am using intel's parallel studio 2016: My .machines file looked like this: n05-32:10 n05-38:10 lapw0:n05-32:10 n05-38:10 extrafine=1 granularity=1 In the script I submit for the jobs I source my .bashrc file: source /home/.bashrc The .bashrc file has the following lines: source /opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mkl/bin/mklvars.sh intel64 source /opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/bin/compilervars.sh intel64 source /opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/bin/iccvars.sh intel64 source /opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mpi/intel64/bin/mpivars.sh intel64 export PATH=$PATH:/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mpi/intel64/bin export PATH=$PATH:/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mkl/include export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mpi/intel64/lib export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mkl/lib/intel64 Along with the rest of the alias' and environment variables that ./userconfig_lapw sets up. Some more parameters: System: LI ifort compiler icc c compiler mpiifort compiler Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mkl/include Linker flags: $(FOPT) -L/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mkl/lib/intel64 -lpthread Preprocessors flags: '-DParallel' R_LIBS: -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -liomp5 SCALAPACK: -L/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mkl/lib/intel64 -lmkl_scalapack_lp64 -L/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mkl/lib/intel64 -lmkl_blacs_intelmpi_lp64 And my parallel options file looks like this: setenv TASKSET "no" if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1 if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 setenv DELAY 0.1 setenv SLEEPY 1 setenv WIEN_MPIRUN "/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/mpi/intel64/bin/mpirun -ppn $PBS_NUM_PPN -np _NP_ -machinefile _HOSTS_ _EXEC_" setenv CORES_PER_NODE 20 I downloaded my fftw package and configured it with the options F77=ifort CC=icc MPICC=mpiicc Similarly for the LIBXC package: FC=ifort CC=icc Any help is appreciated. Luigi Maduro
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