<HTML><BODY>Hello all!<br><br>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 <span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">1.2rc1</span> and Intel MKL <span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">2011.3.174</span> 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.<br>I was obtaining an error in PW compilation, but after James Johns advices to run configure script with<br><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"<br></span>and then manually edit make.sys <span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">adding the flag -I$(MKLROOT)/include/fftw to IFLAG=-I../ and also add FFT_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core<br></span>it compiled.<br>I also compiled NEB, but PHONON failed.<br><br>But when I tried to test compiled executables, I've got the following:<br><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">-sh-4.1$ ./check-pw.x.j</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">Checking atom-lsda...passed</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">Checking atom-occ1...########################################################################################################################</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"># FROM IOTK LIBRARY, VERSION 1.2.0</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"># UNRECOVERABLE ERROR (ierr=1)</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"># ERROR IN: iotk_close_write (iotk_files.f90:526)</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"># CVS Revision: 1.20 </span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"># unit</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">iostat=28</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">########################################################################################################################</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">FAILED with error condition!</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">Input: atom-occ1.in, Output: atom-occ1.out, Reference: atom-occ1.ref</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; line-height: 20.8px;">Aborting</span><br><br><br>Any ideas?<br><br><br><br><p><span style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;">------------------------</span><br style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;"><span style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;">Best regards,</span><br style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;"><span style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;">Denis E. Zavelev</span><br style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;"><span style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;">Junior research assistant, PhD Chem.</span><br style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;"><span style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;">Laboratory of catalytic nanotechnologies</span><br style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;"><span style="font-family: monospace; font-size: 11.6188px;" data-mce-style="font-family: monospace; font-size: 11.6188px;">TIPS RAS</span></p><br><br><br><br></BODY></HTML>