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yangfan0818金蟲 (小有名氣)
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[求助]
NWchem編譯出錯(cuò)
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最近要用到nwchem，所以下了6.1進(jìn)行編譯，按照coolrainbow的腳本進(jìn)行的編譯，但是一直不成功，報(bào)錯(cuò)，于是就不用mpi編譯，直接安裝nwchem試一試，但是還是報(bào)錯(cuò)這是我編譯的過程， 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 $PYTHONVERSION make nwchem_config make -j 8 在make nwchem_config的時(shí)候，出現(xiàn)了這樣的情況，make -C config -f make_nwchem_config NWCHEM_MODULES="all python" echo \# This configuration generated automatically on \ `hostname` at `date` > nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG echo "# Request modules from user: all python" >> nwchem_config.h echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq cons perfm dntmc dangchang ccca" >> nwchem_config.h echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca" >> nwchem_config.h echo "EXCLUDED_SUBDIRS = develop scfaux plane_wave oimp2 rimp2_grad argos diana uccsdt rism geninterface transport smd nbo leps" >> nwchem_config.h echo "CONFIG_LIBS = " >> nwchem_config.h cp census.skeleton ../stubs.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input oimp2 player plnwv plnwv_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment transp_input transport uccsdt uccsdtest urand; do \ sed s/STUBROUTINE/$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
金蟲 (小有名氣)
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make的時(shí)候出現(xiàn)報(bào)錯(cuò) 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] 錯(cuò)誤 1 make: *** [libraries] 錯(cuò)誤 1 這是怎么回事？ |
2樓2013-03-26 11:16:45
yangfan0818
金蟲 (小有名氣)
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3樓2013-03-26 11:18:13
yangfan0818
金蟲 (小有名氣)
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4樓2013-03-26 16:07:30
【答案】應(yīng)助回帖
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configure: error: could not compile simple C MPI program 我在bash下編譯NWchem也遇到過這個(gè)問題，我的解決方案是在MPI_LIB及MPI_INCLUDE的路徑后面加上64，這估計(jì)是與NWCHEM_TARGET=LINUX64相應(yīng)，現(xiàn)附上腳本，希望能有所幫助 （編譯過程中參閱了http://gfeng.blog.sohu.com/220788147.html提供的腳本） ################################# #!/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樓2013-05-18 12:04:08
6樓2013-05-18 18:11:18
隨風(fēng)奔馳1018
新蟲 (初入文壇)
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【答案】應(yīng)助回帖
★ ★
gkf高: 金幣+2, 謝謝交流~ 2013-06-20 20:27:05
gkf高: 金幣+2, 謝謝交流~ 2013-06-20 20:27:05
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樓主的庫可能能有添加 我安裝的是nwchem-6.1.1 運(yùn)行良好 使用的mpi為mpich2 系統(tǒng)為redhat 5.5 企業(yè)版 設(shè)置的環(huán)境變量為 ## 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 希望能幫到樓主 |
7樓2013-06-20 17:03:55
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