Hello all, I am running pw.x in Quantum Espresso version 5.4.0, however if I try and run the job using more than 2 nodes with 8 cores each I receive the following error :
Fatal error in PMPI_Group_incl: Invalid rank, error stack: PMPI_Group_incl(185).............: MPI_Group_incl(group=0x88000004, n=4, ranks=0x2852700, new_group=0x7fff57564668) failed MPIR_Group_check_valid_ranks(253): Invalid rank in rank array at index 3; value is 33 but must be in the range 0 to 31 I am building/running on a local cluster maintained by the University I attend. The specifications for the nodes are 2 x Intel Xeon E5-2670 (Eight Core) 32GB QDR InfiniBand. I found in a previous thread https://www.mail-archive.com/pw_forum@pwscf.org/msg27702.html involving espresso-5.3.0 where another user seemed to be experiencing the same issue where it was determined that "The problem is related to the obscure hacks needed to convince Scalapack to work in a subgroup of processors." The suggestion in this post was to change a line in Modules/mp_global.f90 and recompile. However I am running spin-collinear vdW-DF calculations which requires at least version 5.4.0 I believe and the lines in the subroutine found in mp_global.f90 has changed; furthermore following the suggestion of the previous post does not fix the issue. It instead produces the following compilation error : mp_global.f90(97): error #6631: A non-optional actual argument must be present when invoking a procedure with an explicit interface. [NPARENT_COMM] CALL mp_start_diag ( ndiag_, intra_BGRP_comm ) ---------^ mp_global.f90(97): error #6631: A non-optional actual argument must be present when invoking a procedure with an explicit interface. [MY_PARENT_ID] CALL mp_start_diag ( ndiag_, intra_BGRP_comm ) ---------^ compilation aborted for mp_global.f90 (code 1) Does this problem with the ScaLAPACK libraries persist in the newer versions or could these errors have a separate origin? Possibly something I am doing wrong during the build? I have included the make.sys that I am using for "make pw" below. If the error is due to the ScaLAPACK libraries, is there a workaround which could allow the use of additional processors when running calculations? Thank you in advance. Thank you, Ryan Herchig University of South Florida, Department of Physics .SUFFIXES : .SUFFIXES : .o .c .f .f90 .f90.o: $(MPIF90) $(F90FLAGS) -c $< # .f.o and .c.o: do not modify .f.o: $(F77) $(FFLAGS) -c $< .c.o: $(CC) $(CFLAGS) -c $< TOPDIR = /work/r/rch/espresso-5.4.0 MANUAL_DFLAGS = DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS) IFLAGS = -I../include -I/apps/intel/2015/composer_xe_2015.3.187/mkl/include:/apps/intel/2015/composer_xe_2015.3.187/tbb/include MOD_FLAG = -I MPIF90 = mpif90 #F90 = ifort CC = icc F77 = ifort CPP = cpp CPPFLAGS = -P -C -traditional $(DFLAGS) $(IFLAGS) CFLAGS = -O3 $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O2 -assume byterecl -g -traceback FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback FFLAGS_NOMAIN = -nofor_main LD = mpif90 LDFLAGS = LD_LIBS = BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core BLAS_LIBS_SWITCH = external LAPACK_LIBS = -L/apps/intel/2015/composer_xe_2015.3.187/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK_LIBS_SWITCH = external ELPA_LIBS_SWITCH = disabled SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_ilp64 FFT_LIBS = -L/apps/intel/2015/composer_xe_2015.3.187/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core MPI_LIBS = MASS_LIBS = AR = ar ARFLAGS = ruv RANLIB = ranlib FLIB_TARGETS = all LIBOBJS = ../clib/clib.a ../iotk/src/libiotk.a LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS) WGET = wget -O PREFIX = /work/r/rch/espresso-5.4.0/EXE
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