Hi everyone, Using the same input files (from one of the tutorials, step-by-step), I got different output files of dynamical matrices when using different intel compilators (Intel 13, Intel 15 and Intel 16). Only the results using GNU gfortran are correct. In all calculations, there is no significant error of freqs. In turn, all scf calculations (intel and gnu) also work fine. Intel 15, QE 6.3 q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.485694 [THz] = 16.201000 [cm-1] ( 0.833379 0.000000 -0.410303 0.000000 0.370314 0.000000 ) freq ( 2) = 0.485694 [THz] = 16.201000 [cm-1] ( -0.037325 0.000000 0.626695 0.000000 0.778370 0.000000 ) freq ( 3) = 0.485694 [THz] = 16.201000 [cm-1] ( -0.551441 0.000000 -0.662499 0.000000 0.506960 0.000000 ) Intel 16, QE 6.3 q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.485682 [THz] = 16.200616 [cm-1] ( -0.635098 0.000000 0.108968 0.000000 0.764707 0.000000 ) freq ( 2) = 0.485682 [THz] = 16.200616 [cm-1] ( -0.688313 0.000000 -0.529109 0.000000 -0.496255 0.000000 ) freq ( 3) = 0.485682 [THz] = 16.200616 [cm-1] ( 0.350537 0.000000 -0.841528 0.000000 0.411040 0.000000 ) Intel 15, QE 6.2.1 q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.485689 [THz] = 16.200826 [cm-1] ( 0.164642 0.000000 0.968532 0.000000 -0.186653 0.000000 ) freq ( 2) = 0.485689 [THz] = 16.200826 [cm-1] ( 0.014161 0.000000 0.186894 0.000000 0.982278 0.000000 ) freq ( 3) = 0.485689 [THz] = 16.200826 [cm-1] ( -0.986252 0.000000 0.164367 0.000000 -0.017055 0.000000 ) The gfortran results are correct and the same like ones in the tutorial: q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.486780 [THz] = 16.237227 [cm-1] ( 0.550619 0.000000 0.765144 0.000000 -0.333726 0.000000 ) freq ( 2) = 0.486780 [THz] = 16.237227 [cm-1] ( 0.063986 0.000000 0.359925 0.000000 0.930784 0.000000 ) freq ( 3) = 0.486780 [THz] = 16.237227 [cm-1] ( -0.832301 0.000000 0.533862 -0.000000 -0.149223 0.000000 ) Default compilations (We use Intel Xeon E5-2670): DFLAGS = -D__FFTW3 -D__MPI -D__SCALAPACK MPIF90 = mpif90 F90 = ifort CC = icc F77 = ifort CPP = cpp CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS) CFLAGS = -O3 $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O2 -assume byterecl -g -traceback FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback LD = mpif90 LDFLAGS = -static-intel LD_LIBS = BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core BLAS_LIBS_SWITCH = external LAPACK_LIBS = LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 FFT_LIBS = -lfftw3 Everything run on 1 processor. Any suggestions?
Tnak you in advance. Arena Konta The Institute of Thermophysics in Novosibirsk Scientific Center _______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
