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yangfan0818金虫 (小有名气)
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[求助]
NWchem编译出错
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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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yangfan0818
金虫 (小有名气)
- 应助: 1 (幼儿园)
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- 专业: 非线性光学与量子光学
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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？ |
2楼2013-03-26 11:16:45
yangfan0818
金虫 (小有名气)
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3楼2013-03-26 11:18:13
yangfan0818
金虫 (小有名气)
- 应助: 1 (幼儿园)
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- 专业: 非线性光学与量子光学
4楼2013-03-26 16:07:30
【答案】应助回帖
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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 |
5楼2013-05-18 12:04:08
6楼2013-05-18 18:11:18
【答案】应助回帖
★ ★
gkf高: 金币+2, 谢谢交流~ 2013-06-20 20:27:05
gkf高: 金币+2, 谢谢交流~ 2013-06-20 20:27:05
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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 |
7楼2013-06-20 17:03:55
