Dear Users and Developers, I attempt to print WF coefficients using the option 'WFPRI' in 'case.in1(c)' file. It works well for a serial run, but fails in MPI-parallel execution (x lapw1 -p). The program crashes with a segmentation fault after eigenvalues for the first k-point are written in case.output1_1
The error does not occur, if I change to the option 'WFFIL' (output only the binary vector file). Here is a relevant part of 'prtkpt.F' file: IF (.NOT. SPRSWF) THEN IF (PRNTWF) THEN CALL WFPNT(NV+NLO,NE,NUME) ! <<< this is where the problem originates CALL WFPNT1(sx(kpoint),sy(kpoint),sz(kpoint),NV+NLO,NE,NUME) ENDIF IF (WFTAPE) THEN ! this part works fine CALL TAPEWF(KNAME(KPOINT),SX(KPOINT),SY(KPOINT),SZ(KPOINT), & NV+NLO,NE,WEIGHT(KPOINT),IPGR(KPOINT)) ENDIF ENDIF I wonder if anybody can reproduce this error? Any help/hints will be highly appreciated. Thank you in advance Oleg P.S. Here are more specifics regarding the particular configuration: Wien2k v13.1; Intel Fortran v11.0.074; MKL v10.1.0.015; MVAPICH2 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html