From NWChem
Viewed 339 times, With a total of 3 Posts
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Just Got Here
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| 7:00:33 AM PST - Sun, Dec 25th 2016 |
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Hi,
I am trying to compile NWChem 6.6 under CentOS 7. The ifort 15.0.2 is used with following set:
export NWCHEM_TOP=/opt/NWChem
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-L/opt/MPICH/lib -lmpich -lopa -lmpl -lrt -lpthread"
export MPI_LIB=/opt/MPICH/lib
export MPI_INCLUDE=/opt/MPICH/include
export MPI_LOC=/opt/MPICH
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export BLASOPT="-L/opt/Intel/mkl/lib/intel64 -lmkl_lapack95_lp64 -lmkl_blas95_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
export USE_SCALAPACK=n
export BLAS_SIZE=4
export FC=mpif90
export F77=mpif77
export DEPEND_CC=mpicc
export CC=mpicc
export CXX=mpicxx
export USE_64TO32=y
export NOIO=TRUE
Then, running these commands:
make nwchem_config NWCHEM_MODULES=all
make 64_to_32
make
When reach to $NWCHEM_TOP/src/tce/ccsd_t directory, the error occured:
mpif90 -c -i8 -O3 -I. -I../include -I/opt/NWChem/src/include -I/opt/NWChem/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DDEBUG_PRINT ccsd_t_kernels_omp.F
/tmp/ifortt7SjK4.i: catastrophic error: **Internal compiler error: segmentation violation signal raised** Please report this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may not be explicit cause of this error.
compilation aborted for ccsd_t_kernels_omp.F (code 1)
Would any person like to share with me some idea to solve this problem?
BTW, I have compiled a Windows 32-bit version for NWChem 6.6 with MPICH2, please let me know if you want to play with it.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 7
Posts 1336
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| 6:09:15 PM PST - Tue, Dec 27th 2016 |
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FC=ifort
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Please set
FC=ifort
since FC=mpif90 is not correctly handled by NWChem makefile structure
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Just Got Here
Threads 1
Posts 2
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| 9:18:30 PM PST - Fri, Dec 30th 2016 |
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Quote:Edoapra Dec 27th 5:09 pmPlease set
FC=ifort
since FC=mpif90 is not correctly handled by NWChem makefile structure
Hi, Edoapra,
Thank you very much for your comment.
However, the error took place as well:
ifort -c -i8 -align -fpp -qopt-report-file=stderr -fimf-arch-consistency=true -finline-limit=250 -O3 -unroll -ip -xHost -I. -I../include -I/opt/NWChem/src/include -I/opt/NWChem/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DIFCV8 -DIFCLINUX -DPARALLEL_DIAG -DDEBUG_PRINT ccsd_t_kernels_omp.F
010101_0
catastrophic error: **Internal compiler error: internal abort** Please report this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may not be explicit cause of this error.
compilation aborted for ccsd_t_kernels_omp.F (code 1)
The most simplified command (see below) had been tested but the same error occurred.
ifort -c -o0 -I. -I../include -I/opt/NWChem/src/include -I/opt/NWChem/src/tools/install/include ccsd_t_kernels_omp.F
Does that mean I have to change another version of Intel Fortran compiler?
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 7
Posts 1336
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| 7:23:46 PM PST - Wed, Jan 4th 2017 |
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ifort 15.0.3 works fine
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I have tried to compile it with ifort 15.0.3 and found no problem
$ ifort -V
Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 15.0.3.187 Build 20150407
Copyright (C) 1985-2015 Intel Corporation. All rights reserved.
Could you try the following line with 15.0.2?
ifort -c -i8 -fpp -qno-openmp -O0 -g ccsd_t_kernels_omp.F
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