software:nwchem

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software:nwchem [2021/09/14 15:07]
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-====== NWChem ====== 
-NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. 
-NWChem software can handle 
-  * Biomolecules, nanostructures, and solid-state 
-  * From quantum to classical, and all combinations 
-  * Ground and excited-states 
-  * Gaussian basis functions or plane-waves 
-  * Scaling from one to thousands of processors 
-  * Properties and relativistic effects 
  
- 
-^  NWCHEM  ^^ 
-|**Version:**|6.3| 
-|**Release:**|2013| 
-|**Lizenz:**|[[http://opensource.org/licenses/ecl2.php| Educational Community License version 2.0 (ECL 2.0)]]| 
-|**Developer**:|[[http://www.nwchem-sw.org/index.php/Developer_Team|Consortium of scientists and maintained at the EMSL at PNNL]]| 
- 
- 
-===== Available Versions and Combinations ===== 
-===Version 6.3=== 
-^ Optimisation  ^ Compiler                      ^ MPI                                            ^ BLAS                                           ^ Path^ 
-| AVX   | Intel Composer2013 4.183 | [[software:intelmpi|intelmpi]] 4.0.3.008| Intel® Math Kernel Library 2013 4.183 | ''/cluster/Apps/nwchem/6.3/mkl-2013_4_183+iMPI403/'' | 
-| AVX/FMA4   | Intel Composer2013 4.183 | [[software:intelmpi|intelmpi]] 4.0.3.008| AMD® Core Math Library 5.3.1 INT64 | ''/cluster/Apps/nwchem/6.3/acml-531_iMPI403_intel2013-4183/'' 
-| :::  | Open64 compiler 4.5.2 | Open MPI 1.6.5 | AMD® Core Math Library 5.3.1 INT64 | ''/cluster/Apps/nwchem/6.3/acml-531_ompi-165_open64-452/'' | 
-| :::  | GCC compiler 4.8.1 | Open MPI 1.6.5 | AMD® Core Math Library 5.3.1 INT64 | ''/cluster/Apps/nwchem/6.3/acml-531_ompi-165_gcc481/'' | 
-| SSE4 | Open64 compiler 4.5.2 | Open MPI 1.6.5 | AMD® Core Math Library 5.3.1 | ''/cluster/Apps/nwchem/6.3/SSE4.2-acml-531_ompi-165_open64-452/'' 
-| SSE4 | Intel Composer2013 4.183 | [[software:intelmpi|intelmpi]] 4.0.3.008 | Intel® Math Kernel Library 2013 4.183 | ''/cluster/Apps/nwchem/6.3/SSE4.2_mkl-2013_4_183+iMPI403/'' | 
- 
- 
-The program was compiled including multireference coupled cluster capability in the code.([[http://xsci.pnnl.gov/projects/global_cluster.stm|more...]]) 
- 
-[[software:compilation_scripts_are_here_available|Compilation scripts are available here.]] 
-===== Usage ===== 
-To use NWCHEM, you first need to load the corresponding modulefiles. 
- 
-for example: 
- 
-^ for nodes with processor ^ module  ^ 
-|**Intel**|module add mpi/intelmpi/4.0.3.008| 
-|:::|module add intel/mkl/2013_4_183| 
-|:::|module add software/nwchem/6.3/avx_intelmkl-2013_4_183+iMPI403| 
-|**AMD**|module add mpi/openmpi/1.6.5/gcc_4.8.1| 
-|:::|module add acml/5.3.1/open64_4.5.2/open64_64_fma4| 
-|:::|module add software/nwchem/6.3/avx_acml-531_ompi-165_gcc481| 
- 
- 
-Don't forget to create the file //**.nwchemrc**// with corresponding defined variables or just copy it from installation directory: 
- 
-   cp $NWCHEM_TOP/data/default.nwchemrc $HOME/.nwchemrc 
- 
-simple way to start a job: 
- 
-   bsub -app Reserve2G nwchem <nwchem job file name> 
- 
-use mpirun to use more nodes and processors: 
- 
-   bsub -app Reserve2G mpirun -np <wished number of processes> nwchem <nwchem job file name> 
-    
-and so on... 
-    
-Documentation: 
-[[http://www.nwchem-sw.org/index.php/Release62:NWChem_Documentation]]