Hello all! Some days ago I tried to compile QE (5.3.0 and 5.2.1) on MVS-100K (one of supercomputers of JSCC RAS). I haven't got success, we decided that the problem can be in obsolete MVAPICH 1.2rc1 and Intel MKL 2011.3.174 versions. I contacted system administrator and he told me that they will never update MPI and MKL software on that cluster, but I also may use MVS-10P supercomputer that has newer software. I was obtaining an error in PW compilation, but after James Johns advices to run configure script with BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" and then manually edit make.sys adding the flag -I$(MKLROOT)/include/fftw to IFLAG=-I../ and also add FFT_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core it compiled. I also compiled NEB, but PHONON failed.
But when I tried to test compiled executables, I've got the following: -sh-4.1$ ./check-pw.x.j Checking atom-lsda...passed Checking atom-occ1...######################################################################################################################## # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_close_write (iotk_files.f90:526) # CVS Revision: 1.20 # unit iostat=28 ######################################################################################################################## application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 FAILED with error condition! Input: atom-occ1.in, Output: atom-occ1.out, Reference: atom-occ1.ref Aborting Any ideas? ------------------------ Best regards, Denis E. Zavelev Junior research assistant, PhD Chem. Laboratory of catalytic nanotechnologies TIPS RAS
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