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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » HyperChem/NWChem » NWchem编译出错
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yangfan0818

金虫 (小有名气)

[求助] NWchem编译出错

最近要用到nwchem，所以下了6.1进行编译，按照coolrainbow的脚本进行的编译，但是一直不成功，报错，于是就不用mpi编译，直接安装nwchem试一试，但是还是报错这是我编译的过程，
cd src/
setenv USE_MPI n
setenv USE_MPIF n
setenv USE_MPIF4 n
setenv NWCHEM_MODULES "all python"
setenv CC gcc
echo $CC
setenv FC gfortran
echo $FC
setenv PYTHONHOME /export/software/local/python1.5.1
setenv PYTHONVERSION 1.5
setenv USE_PYTHON64 n
echo $PYTHONVERSION
make nwchem_config
make -j 8
在make nwchem_config的时候，出现了这样的情况，make -C config -f make_nwchem_config NWCHEM_MODULES="all python"
echo \# This configuration generated automatically on \
               `hostname` at `date` > nwchem_config.h
echo \# This configuration generated automatically on \
              `hostname` at `date` > NWCHEM_CONFIG
echo "# Request modules from user: all python" >> nwchem_config.h
echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq cons perfm dntmc dangchang ccca" >> nwchem_config.h
echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca" >> nwchem_config.h
echo "EXCLUDED_SUBDIRS = develop scfaux plane_wave oimp2 rimp2_grad argos diana uccsdt rism geninterface transport smd nbo leps" >> nwchem_config.h
echo "CONFIG_LIBS = " >> nwchem_config.h
cp census.skeleton ../stubs.F
for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input oimp2 player plnwv plnwv_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment transp_input transport uccsdt uccsdtest urand; do \
            sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \
         done
echo "# Request modules from user: all python" >> NWCHEM_CONFIG
echo The following subdirectories are built: >> NWCHEM_CONFIG
echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dntmc dplot drdy driver esp etrans fft gradients hessian mcscf moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci space stepper symmetry tce vib vscf >> NWCHEM_CONFIG
echo corresponding to these libraries: >> NWCHEM_CONFIG
echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lpfft -lgradients -lhessian -lmcscf -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG
echo >> NWCHEM_CONFIG
echo The following directories are excluded from the build: >> NWCHEM_CONFIG
echo develop scfaux plane_wave oimp2 rimp2_grad argos diana uccsdt rism geninterface transport smd nbo leps >> NWCHEM_CONFIG
echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG
echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input oimp2 player plnwv plnwv_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment transp_input transport uccsdt uccsdtest urand  >> NWCHEM_CONFIG
echo "No extra configuration libraries were added " >> NWCHEM_CONFIG
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1楼2013-03-26 11:15:21
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yangfan0818

金虫 (小有名气)
make的时候出现报错
test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /export/software/nwchem-6.1.1-src/lib/LINUX64 || mkdir -p /export/software/nwchem-6.1.1-src/lib/LINUX64
test -d /export/software/nwchem-6.1.1-src/bin/LINUX64 || mkdir -p /export/software/nwchem-6.1.1-src/bin/LINUX64
Making libraries in tools
make[1]: warning: -jN forced in submake: disabling jobserver mode.

*** Configuring Parallel Tools ****

../ga-5-1/configure --prefix=/export/software/nwchem-6.1.1-src/src/tools/install --with-tcgmsg --with-mpi=-lmpi --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack --without-blas CC=gcc F77=gfortran
checking build system type... x86_64-unknown-linux-gnu
checking host system type... x86_64-unknown-linux-gnu
checking for TARGET base (64bit-ness checked later)... LINUX
checking whether we think this system is what we call SYSV... yes
checking whether we are cross compiling... no
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking whether to enable maintainer-specific portions of Makefiles... no
configure: Detected VPATH build
configure:
configure: C compiler
configure:
checking for style of include used by make... GNU
checking whether the C compiler works... yes
checking for C compiler default output file name... a.out
checking for suffix of executables...
checking whether we are cross compiling... no
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether gcc accepts -g... yes
checking for gcc option to accept ISO C89... none needed
checking dependency style of gcc... gcc3
checking how to run the C preprocessor... gcc -E
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking minix/config.h usability... no
checking minix/config.h presence... no
checking for minix/config.h... no
checking whether it is safe to define __EXTENSIONS__... yes
checking for C compiler vendor... gnu
checking whether a simple C MPI program compiles... no
configure: error: in `/export/software/nwchem-6.1.1-src/src/tools/build':
configure: error: could not compile simple C MPI program
See `config.log' for more details
make[1]: *** [build/config.status] 错误 1
make: *** [libraries] 错误 1
这是怎么回事？
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2楼2013-03-26 11:16:45
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yangfan0818

金虫 (小有名气)
用的linux版本Red Hat Enterprise Linux Server release 5 ，编译nwchem有什么特殊的要求吗
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3楼2013-03-26 11:18:13
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yangfan0818

金虫 (小有名气)
自己顶一下吧
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4楼2013-03-26 16:07:30
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郑国Great

银虫 (小有名气)

【答案】应助回帖

configure: error: could not compile simple C MPI program

我在bash下编译NWchem也遇到过这个问题，我的解决方案是在MPI_LIB及MPI_INCLUDE的路径后面加上64，这估计是与NWCHEM_TARGET=LINUX64相应，现附上脚本，希望能有所帮助
（编译过程中参阅了http://gfeng.blog.sohu.com/220788147.html提供的脚本）
#################################
#!/bin/bash

export NWCHEM_TOP=/home/ghzheng/NWchem-6.1.1
export NWCHEM_TARGET=LINUX64
export USE_MPI=y

export MPI_LOC=/home/ghzheng/intel/impi/3.2.0.011
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include64
export LIBMPI="-lpthread -L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi -lfmpich -lmpich "

export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216

export MKLROOT=//home/ghzheng/intel/Compiler/11.1/072/mkl
export BLASOPT="-Wl,--start-group  $MKLROOT/lib/intel64/libmkl_intel_ilp64.a $MKLROOT/lib/intel64/libmkl_sequential.a $MKLROOT/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm"

export FC=/home/ghzheng/intel/Compiler/11.1/072/bin/intel64/ifort
export CC=/home/ghzheng/intel/Compiler/11.1/072/bin/intel64/icc

cd $NWCHEM_TOP/src
pwd
echo "make nwchem_config"
make nwchem_config
echo "make FC=$FC CC=$CC"
make FC=$FC CC=$CC
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我在空间中走过，在时间里留下了我的影踪
5楼2013-05-18 12:04:08
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郑国Great

银虫 (小有名气)
请原谅我的草率，未经验证就回复了
我的nechem编译还有诸多问题，欢迎交流
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我在空间中走过，在时间里留下了我的影踪
6楼2013-05-18 18:11:18
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随风奔驰1018

新虫 (初入文坛)

【答案】应助回帖

★ ★
gkf高: 金币+2, 谢谢交流~ 2013-06-20 20:27:05
楼主的库可能能有添加
我安装的是nwchem-6.1.1 运行良好
使用的mpi为mpich2
系统为redhat 5.5 企业版
设置的环境变量为
## Nwchem setup
export NWCHEM_TOP="/home/accelrys/nwchem-6.1.1"
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-lmpich -lopa -lmpl -lrt -lpthread"
export MPI_LIB=/opt/mpich2/lib
export MPI_INCLUDE=/opt/mpich2/include
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export NWCHEM_MODULES=all

希望能帮到楼主
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7楼2013-06-20 17:03:55
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