五十八 发表于 2017-5-17 22:56
#! /bin/bash
export NWCHEM_TOP=/opt/nwchem-6.6
export NWCHEM_TARGET=LINUX64

请问CUDA_FLAGS这个参数的具体含义在哪里找到？官网怎么都找不到安装cuda版本的介绍．

五十八 发表于 2017-5-19 12:23
我的是加了cuda的

先确保不加CUDA能编译通过再说CUDA

LL5312 发表于 2017-5-18 08:40
你的编译方法和sob老师的有些不同  是有什么特别的么

我的是加了cuda的

niobium 发表于 2017-5-17 23:46
linux下面有take screenshot

好的  我去试一下

五十八 发表于 2017-5-17 22:56
#! /bin/bash
export NWCHEM_TOP=/opt/nwchem-6.6
export NWCHEM_TARGET=LINUX64

你的编译方法和sob老师的有些不同  是有什么特别的么

严格按照此文步骤做
NWChem 6.5、6.6编译方法
http://sobereva.com/270

linux下面有take screenshot

#! /bin/bash
export NWCHEM_TOP=/opt/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export LARGE_FILES=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export USE_MPI=y
export MPI_LOC=/opt/omp/intel
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib
export NWCHEM_MPIF_WRAP=$MPI_LOC/bin/mpif90
export NWCHEM_MPIC_WRAP=$MPI_LOC/bin/mpicc
export NWCHEM_MPICXX_WRAP=$MPI_LOC/bin/mpicxx
export CC=icc
export CXX=icpc
export FC=ifort
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export USE_MPIF=y
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export ARMCI_NETWORK=MPI2
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export TCE_CUDA=Y
export CUDA_LIBS="-L/usr/local/cuda/lib64 -lcudart -lcublas"
export CUDA_FLAGS="-arch sm_35"
export CUDA_INCLUDE="-I. -I/usr/local/cuda/include"
export CUDA=nvcc
export MKLLIB=$MKLROOT/lib/intel64
export MKLINC=$MKLROOT/include
export BLASOPT="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export LAPACK_LIB="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export BLAS_LIB="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export SCALAPACK="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
export SCALAPACKOPT="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
export SCALAPACK_LIB="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
export SCALAPACK_SIZE=8
export BLAS_SIZE=8
export USE_MPIF4=y
export HAS_BLAS=yes
export USE_SCALAPACK=yes
——————————————————————————————————————————————————————————
intel mkl + compiler  2017
openmpi 2.0 with cuda (intel)
_________________________________________________________________________________________________
make clean
make nwchem_config
make -j 4 > make.log

njfuzjs 发表于 2017-5-17 11:15
可以用截图的方式传一下，或者复制出错信息粘贴在帖子里，这个拍的效果实在太差了，看不清图。

linux 怎么截图  我太清楚  我去查一下吧

可以用截图的方式传一下，或者复制出错信息粘贴在帖子里，这个拍的效果实在太差了，看不清图。