saromleang
commented
3 years ago LIBCCHEM has not been tested with MSUCC so I would not recommend building them together.
Open acandac opened 3 years ago
saromleang
commented
3 years ago LIBCCHEM has not been tested with MSUCC so I would not recommend building them together.
Hello,
I am trying to compile the newest version of libcchem on OS: OpenSuse Leap 15.0 compiler : gfortran v7.4 math library : mkl communication library : openmpi
command line for compilation: gfortran -c -fdefault-integer-8 -g -ffpe-trap=invalid,zero,overflow -O2 -std=legacy -fno-var-tracking-assignments -w -fno-aggressive-loop-optimizations -funconstrained-commons -Werror=uninitialized -Werror=align-commons -Wtabs ccsd3aacgt3B101100.f
Error message I get :: gfortran: internal compiler error: Killed (program f951) Please submit a full bug report, with preprocessed source if appropriate. See https://bugs.opensuse.org/ for instructions. unset echo
Is there any workaround for that compilation problem?
Best,
Jenk.
Install.info file ::
!/bin/csh
Compilation configuration for GAMESS
Generated on cadd0atjenk
Generated at Sun Sep 20 16:42:40 +03 2020
GAMESS Paths
setenv GMS_PATH /usr/local/gamess setenv GMS_BUILD_DIR /usr/local/gamess
Machine Type
setenv GMS_TARGET linux64 setenv GMS_HPC_SYSTEM_TARGET generic
FORTRAN Compiler Setup
setenv GMS_FORTRAN gfortran setenv GMS_GFORTRAN_VERNO 7.4
Mathematical Library Setup
setenv GMS_MATHLIB mkl setenv GMS_MATHLIB_PATH /opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/lib/intel64 setenv GMS_MKL_VERNO 12
parallel message passing model setup
setenv GMS_DDI_COMM mpi setenv GMS_MPI_LIB openmpi setenv GMS_MPI_PATH /usr/local/openmpi-3.1.3
Michigan State University Coupled Cluster
setenv GMS_MSUCC true
Please match any manual changes to the
GMS_MSUCC flag in /usr/local/gamess/Makefile
before running make
LIBCCHEM CPU/GPU Code Interface
setenv GMS_LIBCCHEM true setenv GMS_LIBCCHEM_GPU_SUPPORT true setenv GMS_CCHEM_HF true setenv GMS_CCHEM_MP2 true setenv GMS_CCHEM_RI true setenv GMS_CCHEM_CC true setenv GMS_HDF5_PATH /usr/local/gamess-cuda-lib/hdf5 setenv GMS_CUDA_BOARD pascal setenv GMS_CUDA_PATH /usr/local/cuda setenv GMS_LIBCCHEM_LIBINT true setenv GMS_LIBINT_PATH /usr/local/gamess-cuda-lib/libint setenv GMS_LIBCCHEM_LIBS -ldl setenv GMS_EIGEN_PATH /usr/local/gamess-cuda-lib/eigen-3.3.7 setenv GMS_BOOST_PATH /usr/local/gamess-cuda-lib/boost_1_72_0 setenv GMS_GA_PATH /usr/local/gamess/libcchem/externals/ga/lib64
Intel Xeon Phi Build: none/knc/knl
setenv GMS_PHI none
Shared Memory Type: sysv/posix
setenv GMS_SHMTYPE sysv
GAMESS OpenMP support: true/false
setenv GMS_OPENMP false
Please match any manual changes to the
GMS_OPENMP flag in /usr/local/gamess/Makefile
before running make
GAMESS LibXC library: true/false
setenv GMS_LIBXC false
Please match any manual changes to the
GMS_LIBXC flag in /usr/local/gamess/Makefile
before running make
####################################################
Added any additional environmental variables or
module loads below if needed.
####################################################
Capture floating-point exceptions
setenv GMS_FPE_FLAGS '-ffpe-trap=invalid,zero,overflow'