NWChem
tengh
这个作者很懒,什么都没留下…
展开
-
Compiling NWChem
<br />http://benincosa.org/blog/?p=49<br />Today I compiled NWChem on my IBM Intel InfiniBand cluster. I have no idea if my performance is原创 2010-11-09 21:02:00 · 1414 阅读 · 0 评论 -
memory problem in parallel running "ARMCI DASSERT fail"
memory problem in parallel running "ARMCI DASSERT fail"memory problem in parallel running "ARMCI DASSERT fail"Viewed 1309 times, With a total of 9 PostsCreditsSearchToday's P转载 2013-08-12 08:57:21 · 3162 阅读 · 0 评论 -
NWChem 6.1.1 CCSD(T) parallel running
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id887/NWChem_6.1.1_CCSD%28T%29_parallel_ru....htmlHi I trying to running NWchem 6.1.1 in a cluster, I compiled NWChem in my loc转载 2013-08-10 18:30:46 · 1822 阅读 · 0 评论 -
NWChem Usage Instructions
NWChem Usage InstructionsOverviewNWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It转载 2013-08-10 12:28:36 · 762 阅读 · 0 评论 -
A Source the following script
A Source the following script:------------------------------------------------------------------------------------------------------------------------#!/bin/bashset -aLARGE_FILES=TRUENWCHEM_TO转载 2013-08-08 14:17:53 · 556 阅读 · 0 评论 -
一个nwchem编译的设置
setenv LARGE_FILES TRUEsetenv LIB_DEFINES "-DDFLT_TOT_MEM=16777216"setenv NWCHEM_TOP /work2/nwchem-6.1.1setenv NWCHEM_TARGET LINUX64setenv ENABLE_COMPONENT yessetenv TCGRSH /usr/bin/sshsetenv US原创 2013-08-08 12:06:49 · 1280 阅读 · 0 评论 -
NWChem
NWChemJump to: navigation, searchContents [hide] 1Overview1.1Official Documentation1.2Support1.3Tutorials2NWChem on Blue Gene/Q2.1Submission3NWChem on原创 2013-08-18 22:18:07 · 3487 阅读 · 0 评论 -
Running NWCHEM
NOTE:NWChem was built using a different compiler then from the system version and uses special libraries as well. As such you must include the new GCC into your environment to use the new version of转载 2013-07-27 16:37:21 · 815 阅读 · 0 评论 -
nwchem 教程
https://wiki.alcf.anl.gov/images/b/bc/NWChem_tutorial.pdf原创 2013-07-27 16:15:46 · 2655 阅读 · 0 评论 -
Here is what can get this system to converge
Here is what can get this system to converge:1) do first a Hartree-Fock calculation, then use the HF molecular orbitals to start the DFT B3LYP calculation2) Your symmetry is very close to Cs. A bi转载 2013-07-27 16:19:42 · 736 阅读 · 0 评论 -
NWchem6.1.1编译脚本
export NWCHEM_TOP=/opt/nwchem-6.1.1-srcexport NWCHEM_TARGET=LINUX64echo "NWCHEM_TOP=$NWCHEM_TOP"echo "NWCHEM_TARGET=$NWCHEM_TARGET"export ARMCI_NETWORK=OPENIBexport IB_HOME=/usrexport IB_INCLU转载 2013-03-25 21:16:05 · 1057 阅读 · 0 评论 -
NWChem 6.1.1 RedHat 5.4, Intel 11.1, OpenMPI 1.3.4
NWChem 6.1.1 RedHat 5.4, Intel 11.1, OpenMPI 1.3.4 All Current Category Current Forum Current Thread Viewed 162 times, With a total of 4 Posts原创 2012-09-12 15:19:20 · 1488 阅读 · 0 评论 -
nwchem-6.0-install
http://tiger.chem.uw.edu.pl/staff/lrajchel/nwchem-6.0-install.txtA Source the following script:---------------------------------------------------------------------------------------------------原创 2012-07-20 15:36:52 · 1072 阅读 · 0 评论 -
NWCHEM 编译配置
#!/bin/csh# Author: wuy# This script is used for compiling NWChem# Basic configuration# WARNING£oModify the memsize for your own machine£¡£¡£¡setenv LARGE_FILES TRUEsetenv LIB_DEFI转载 2012-07-04 19:50:02 · 1290 阅读 · 0 评论 -
NWCHEM 6 make
最近要算多组态,可是Gaussian的代码太烂了,Molpro又买不起,决定用NWChem。网上似乎没有什么编译的详细步骤,我摸索了一下,写了这个脚本,根据你自己的集群,修改一些参数,直接在src目录下运行就可以了。[code]#!/bin/csh# Author: coolra转载 2010-11-23 21:23:00 · 1809 阅读 · 1 评论 -
NWChem Planning
NWChem PlanningNWChem Future Strategy PlanningBelow are the pictures of the planning board of our first meeting on May 2nd.Activities that were going to be pursued:Edo: Internode commu转载 2013-12-24 14:57:43 · 774 阅读 · 0 评论