| ²é¿´: 1486 | »Ø¸´: 5 | |||
| ¡¾½±Àø¡¿ ±¾Ìû±»ÆÀ¼Û2´Î£¬×÷ÕßMikasa_zlyÔö¼Ó½ð±Ò 1.6 ¸ö | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
[×ÊÔ´]
ubuntu14.04±àÒëNwchem6.5²½Ö裨Çײâ³É¹¦£© ÒÑÓÐ1È˲ÎÓë
|
|||
|
1. °²×°ifort 12.1.0µ½Ä¬ÈÏ·¾¶£¨ÆäËü°æ±¾ÎÒûÊÔ¹ý£©¡£ Intel Parallel Studio XE for Linux 2011 ÃÜÔ¿ L3FN-2VRGKX7K 2. ʹÓÃifort ½øÈë/opt/intel/Ŀ¼£¬ Ö´ÐÐsource bin/compilervars.sh intel64ÃüÁÉèÖû·¾³±äÁ¿£¬¸Ã½Å±¾ÉèÖÃÁËÈçÏ»·¾³±äÁ¿£º LD_LIBRARY_PATH ÔËÐÐʱÐèÒª LIBRARY_PATH ±àÒëʱÁ¬½ÓʱÐèÒª NLSPATH MANPATH INCLUDE FPATH CPATH PATH LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/compos er_xe_2011_sp1.10.319/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel64:/opt/intel/composer_xe_ 2011_sp1.10.319/composer_xe_2011_sp1.10.319/debugger/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mpirt/lib/intel64 IBRARY_PATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/composer_ xe_2011_sp1.10.319/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel64 LSPATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/compiler/lib/intel64/locale/%l_%t/ %N:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel64/locale/%l_%t/ %N:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/debugger/intel64/locale/%l_%t/%N ANPATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/man/en_US:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.3 19/man/en_US:/development/gcc- 4.3.0/man:/local/zkl/mpich2/man:/opt/jdk1.6.0_20/man:/usr/share/man/zh_CN:/usr/share/man:/usr/kerberos/man:/usr/local/share/man:/usr/X11R6/man:/usr/m an:/usr/local/man: INCLUDE=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/include FPATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/include CPATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/include PATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/bin/intel64:***** 3. °²×°±àÒëopenmpi È¥http://www.open-mpi.orgÏÂÔØOpenMPI 1.6.5£¨¸üеİ汾´óµÖÒ²¿ÉÒÔ£¬±ÊÕßû²âÊÔ£©£¬½âѹµ½/sobĿ¼Ï£¬½øÈëÆäĿ¼£¬ÔËÐÐ ./configure FC=ifort F77=ifort prefix=/home/zly/openmpi165 make all install ¨Cj ´ËʱopenmpiµÄ¿ÉÖ´ÐÐÎļþ¡¢¿âÎļþ¡¢Í·ÎļþµÈ¾Í±»×°µ½ÁË/home/zly/openmpi165ÀïÃæµÄ¶ÔӦĿ¼Ï¡£ ÉèÖû·¾³±äÁ¿(sudo gedit ~/.bashrc)£¬ÔÚ.bashrcÖмÓÈë export PATH=$PATH: /home/zly/openmpi165/bin export LD_LIBRARY_PATH=$LD_LIBRARY_PATH: /home/zly/openmpi165/lib ÊäÈë(source ~/.bashrc)ʹ»·¾³±äÁ¿ÉúЧ¡£ 4. ±àÒëNwchem6.5 1) ÉèÖû·¾³±äÁ¿½«Nwchem6.5½âѹµ½/home/zly/Nwchem-6.5£¬ÔËÐÐ export NWCHEM_TOP=/home/zly/nwchem-releases/nwchem-6.5 export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="all python" export MPI_INCLUDE=/home/zly/openmpi165/include export MPI_LIB=/home/zly/openmpi165/lib export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -luti " export FC=gfortran export CC=fcc export CXX=g++ #export ARMCI_NETWORK=MPI-MT #export MSG_COMMS=MPI #export BLASOPT=" " export PYTHON_EXE=/usr/bin/python export PYTHONVERSION=2.7 export USE_PYTHON64=yes export PYTHONPATH=/usr/local/lib/python2.7/site-packages export PYTHONHOME=/usr export PYTHONLIBTYPE=a function renwc() { make FC=$FC ; pushd $NWCHEM_TOP/src ; make FC=$FC link ; popd } 2) ±àÒë cd /sob/Nwchem-6.5/src make nwchem_config make 3) ¿ÉÖ´ÐÐÎļþÉú³ÉÔÚÁË/nwchem-6.5/bin/LINUX64Ï£¬°ÑËü¼ÓÈëPATH»·¾³±äÁ¿¼´¿É¡£ |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
NWCHEM |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©
» ²ÂÄãϲ»¶
Çó´ß»¯×÷Óûù´¡µÚÈý°æ £¨Õ翪¼ª) ¿Î¼þ
ÒѾÓÐ5È˻ظ´
26Äê²ÄÁÏ/»¯Ñ§Ïà¹Ø×¨Òµ²©Ê¿Ñо¿ÉúÕÐÉú ÎÂÖÝ´óѧ»¯Ñ§Óë²ÄÁϹ¤³ÌѧԺ(26ÄêÇï¼¾Èëѧ)
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ245È˻ظ´
ÇóÖúµç´ß»¯¼ÁÖÆ±¸£¬ÔõôÔÚ̼²¼±íÃæÉú³¤PdCoºÏ½ð
ÒѾÓÐ0È˻ظ´
ÇóÖúµç´ß»¯¼ÁÖÆ±¸£¬ÔõôÔÚ̼²¼±íÃæÉú³¤PdCoºÏ½ð
ÒѾÓÐ1È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
ÉϺ£»ª¶«Àí¹¤´óѧ»úеÓ붯Á¦¹¤³ÌѧԺÏȽø²ÄÁÏÓëÖÆÔìÑо¿×éÕÐÆ¸¹«¸æ
ÒѾÓÐ0È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ1È˻ظ´
ÖÐҩѧ306£¬Çóµ÷¼Á
ÒѾÓÐ0È˻ظ´
5Â¥2015-05-24 17:42:10
3Â¥2015-05-22 08:52:24
6Â¥2015-05-26 13:03:36













»Ø¸´´ËÂ¥
WanderingHeart
лл¡«