Dear all wien2k users, Following the previous comment referring me to the admin, I contacted the cluster admin. By the comment of the admin, I recompiled Wien2k successfully using the cluster modules. >Once the blacs problem has been fixed, For example, is the following correct? libmkl_blacs_openmpi_lp64.so => /opt/exp_soft/local/generic/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so (0x00002b21efe03000) >the next step is to run lapw0 in sequential and parallel mode. >Add: x lapw0 and check the case.output0 and case.scf0 files (copy them to a different name) as well as the message from the queuing system. ... The “x lapw0” and “mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def” are interactively executed correctly. The “x lapw0 -p” is also correctly executed using the following “.machines” file: lapw0:e0017:4 >The same thing could be made with lapw1 The “x lapw1” and “mpirun -np 4 $WIENROOT/lapw1_mpi lapw1.def” are also correctly executed interactively with no problem. But “x lapw1 -p” stops when I use the following “.machines” file: 1:e0017:2 1:e0017:2 bash: mpirun: command not found The output files are gathered into https://files.fm/u/7cssehdck. Would you, please, help me to fix the parallel problem too? Sincerely yours, Leila
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