{"id":1125,"date":"2021-02-28T23:26:25","date_gmt":"2021-03-01T04:26:25","guid":{"rendered":"https:\/\/sites.bu.edu\/mcneely\/?page_id=1125"},"modified":"2024-06-07T13:44:40","modified_gmt":"2024-06-07T17:44:40","slug":"gamess-us","status":"publish","type":"page","link":"https:\/\/sites.bu.edu\/mcneely\/videos\/gamess-us\/","title":{"rendered":"GAMESS-US"},"content":{"rendered":"

Installation<\/h3>
\n
GAMESS is installed on the Shared Computing Cluster (SCC). It can be loaded with the following commands:<\/p>\n
    \n
  • module load gcc\/5.5.0<\/code><\/li>\n
  • module load intel\/2019<\/code><\/li>\n
  • module load openmpi\/3.1.4<\/code><\/li>\n
  • module load gamess\/2019-09-30-r2<\/code><\/li>\n<\/ul>\n<\/div>\n
    Each of the following was performed on a fresh install of the operating system on a VirtualBox. Any of the filesystem paths are obviously unique to each installation, and thus must be updated accordingly …<\/div>\n
      \n
    • Ubuntu 18.04 – GNU<\/li>\n
        \n
      1. Get GAMESS tarball<\/li>\n
      2. Extract it: tar -xvf gamess-current.tar.gz<\/code><\/li>\n
      3. sudo apt-get install gcc<\/code><\/li>\n
      4. sudo apt-get install gfortran<\/code><\/li>\n
      5. sudo apt-get install g++<\/code><\/li>\n
      6. sudo apt-get install make<\/code><\/li>\n
      7. sudo apt-get install csh<\/code><\/li>\n
      8. sudo apt-get install libopenblas-dev<\/code><\/li>\n
      9. wget https:\/\/download.open-mpi.org\/release\/open-mpi\/v4.1\/openmpi-4.1.0.tar.gz<\/code><\/li>\n
      10. tar -xvf openmpi-4.1.0.tar.gz<\/code><\/li>\n
      11. cd openmpi-4.1.0<\/code><\/li>\n
      12. .\/configure --prefix=\/usr\/local\/openmpi-410<\/code><\/li>\n
      13. sudo make all install<\/code><\/li>\n
      14. Update bashrc:\n
          \n
        • echo \"export PATH=\/usr\/local\/openmpi-410\/bin:$PATH\" >> ~\/.bashrc<\/code><\/li>\n
        • echo \"export LD_LIBRARY_PATH=\/usr\/local\/openmpi-410\/lib:$LD_LIBRARY_PATH\" >> ~\/.bashrc<\/code><\/li>\n<\/ul>\n<\/li>\n
        • cd ..\/gamess<\/code><\/li>\n
        • .\/config<\/code>\n
            \n
          • linux64<\/code><\/li>\n
          • ~\/gamess<\/code><\/li>\n
          • ~\/gamess<\/code><\/li>\n
          • 00<\/code><\/li>\n
          • gfortran<\/code><\/li>\n
          • 7.5<\/code><\/li>\n
          • openblas<\/code><\/li>\n
          • \/usr\/lib\/x86_64-linux-gnu<\/code><\/li>\n
          • mpi<\/code><\/li>\n
          • openmpi<\/code><\/li>\n
          • \/usr\/local\/openmpi-410<\/code><\/li>\n
          • no<\/code><\/li>\n
          • no<\/code><\/li>\n
          • no<\/code><\/li>\n
          • yes<\/code><\/li>\n<\/ul>\n<\/li>\n
          • .\/compall >& compall.log<\/code><\/li>\n
          • cd ddi<\/code><\/li>\n
          • .\/compddi >& compddi.log<\/code><\/li>\n
          • cd ..\/<\/code><\/li>\n
          • .\/lked gamess 00 >& lked.log<\/code><\/li>\n
          • Edit rungms\n
              \n
            • ~Line 63: sockets -> mpi<\/li>\n
            • ~Line 64: \/scr1\/$USER -> ~\/.gamess<\/li>\n
            • ~Line 65: ~\/gamess-dev -> ~\/.gamess<\/li>\n
            • ~Line 66: ~\/gamess-dev -> ~\/gamess<\/li>\n
            • ~Line 568: impi -> openmpi<\/li>\n
            • ~Line 595: \/shared\/openmpi-1.6.4\/intel-13.0.1 -> \/usr\/local\/openmpi-410<\/li>\n<\/ul>\n<\/li>\n
            • mkdir ~\/.gamess<\/code><\/li>\n
            • Test: cd tests\/rhf\/parallel<\/code><\/li>\n
            • ~\/rungms adsbo 00 1 2 >& adsbo.out &<\/code><\/li>\n<\/ol>\n
            • Ubuntu 18.04 – Intel<\/li>\n
                \n
              1. Get GAMESS tarball<\/li>\n
              2. Extract it: tar -xvf gamess-current.tar.gz<\/code><\/li>\n
              3. Get oneapi: wget https:\/\/registrationcenter-download.intel.com\/akdlm\/irc_nas\/17431\/l_BaseKit_p_2021.1.0.2659_offline.sh<\/code><\/li>\n
              4. Get oneapi 2: wget https:\/\/registrationcenter-download.intel.com\/akdlm\/irc_nas\/17427\/l_HPCKit_p_2021.1.0.2684_offline.sh<\/code><\/li>\n
              5. sudo sh .\/l_BaseKit_p_2021.1.0.2659_offline.sh<\/code><\/li>\n
              6. sudo sh .\/l_HPCKit_p_2021.1.0.2684_offline.sh<\/code><\/li>\n
              7. source \/opt\/intel\/oneapi\/setvars.sh<\/code><\/li>\n
              8. sudo apt-get install csh<\/code><\/li>\n
              9. sudo apt-get install gcc<\/code><\/li>\n
              10. cd gamess<\/code><\/li>\n
              11. Edit config:\n
                  \n
                • sed -i \"s\/\\=\\=\\ \\\"ifort\\\"\/\" config<\/code><\/li>\n
                • sed -i \"s\/ifort\\:\/\\\"ifort\\\"\\:\/\" config<\/code><\/li>\n<\/ul>\n<\/li>\n
                • Edit compall:\n
                    \n
                  • sed -i \"s\/\\=\\=\\ \\\"ifort\\\"\/\" compall<\/code><\/li>\n
                  • sed -i \"s\/ifort\\:\/\\\"ifort\\\"\\:\/\" compall<\/code><\/li>\n<\/ul>\n<\/li>\n
                  • Edit comp:\n
                      \n
                    • sed -i \"s\/\\=\\=\\ \\\"ifort\\\"\/\" comp<\/code><\/li>\n
                    • sed -i \"s\/ifort\\:\/\\\"ifort\\\"\\:\/\" comp<\/code><\/li>\n<\/ul>\n<\/li>\n
                    • Edit compddi:\n
                        \n
                      • sed -i \"s\/\\=\\=\\ \\\"ifort\\\"\/\" ddi\/compddi<\/code><\/li>\n
                      • sed -i \"s\/ifort\\:\/\\\"ifort\\\"\\:\/\" ddi\/compddi<\/code><\/li>\n
                      • Edit ddi\/compddi: ~Line 205: MPI_INCLUDE_PATH=\/opt\/intel\/oneapi\/mpi\/2021.1.1\/include<\/li>\n<\/ul>\n<\/li>\n
                      • .\/config<\/code>\n
                          \n
                        • linux64<\/code><\/li>\n
                        • ~\/gamess<\/code><\/li>\n
                        • ~\/gamess<\/code><\/li>\n
                        • 00<\/code><\/li>\n
                        • ifort<\/code><\/li>\n
                        • 2021<\/code><\/li>\n
                        • mkl<\/code><\/li>\n
                        • \/opt\/intel\/oneapi\/mkl<\/code><\/li>\n
                        • 2021.1.1<\/code><\/li>\n
                        • mpi<\/code><\/li>\n
                        • impi<\/code><\/li>\n
                        • \/opt\/intel\/oneapi\/mpi\/2021.1.1<\/code><\/li>\n
                        • no<\/code><\/li>\n
                        • no<\/code><\/li>\n
                        • no<\/code><\/li>\n
                        • yes<\/code><\/li>\n<\/ul>\n<\/li>\n
                        • .\/compall >& compall.log<\/code><\/li>\n<\/ol>\n
                        • Ubuntu 20.04 – GNU<\/li>\n
                            \n
                          1. Get GAMESS tarball<\/li>\n
                          2. Extract it: tar -xvf gamess-current.tar.gz<\/code><\/li>\n
                          3. sudo apt-get install gcc<\/code><\/li>\n
                          4. sudo apt-get install gfortran<\/code><\/li>\n
                          5. sudo apt-get install g++<\/code><\/li>\n
                          6. sudo apt-get install make<\/code><\/li>\n
                          7. sudo apt-get install csh<\/code><\/li>\n
                          8. sudo apt-get install libopenblas-dev<\/code><\/li>\n
                          9. sudo apt-get install openmpi-bin libopenmpi-dev<\/code><\/li>\n
                          10. cd gamess<\/code><\/li>\n
                          11. .\/config<\/code>\n
                              \n
                            • linux64<\/code><\/li>\n
                            • ~\/gamess<\/code><\/li>\n
                            • ~\/gamess<\/code><\/li>\n
                            • 00<\/code><\/li>\n
                            • gfortran<\/code><\/li>\n
                            • 9.3<\/code><\/li>\n
                            • openblas<\/code><\/li>\n
                            • \/usr\/lib\/x86_64-linux-gnu<\/code><\/li>\n
                            • mpi<\/code><\/li>\n
                            • openmpi<\/code><\/li>\n
                            • \/usr\/lib\/x86_64-linux-gnu\/openmpi<\/code><\/li>\n
                            • no<\/code><\/li>\n
                            • no<\/code><\/li>\n
                            • no<\/code><\/li>\n
                            • yes<\/code><\/li>\n<\/ul>\n<\/li>\n
                            • .\/compall >& compall.log<\/code><\/li>\n
                            • cd ddi<\/code><\/li>\n
                            • .\/compddi >& compddi.log<\/code><\/li>\n
                            • cd ..\/<\/code><\/li>\n
                            • .\/lked gamess 00 >& lked.log<\/code><\/li>\n
                            • Edit rungms\n
                                \n
                              • ~Line 63: sockets -> mpi<\/li>\n
                              • ~Line 64: \/scr1\/$USER -> ~\/.gamess<\/li>\n
                              • ~Line 65: ~\/gamess-dev -> ~\/.gamess<\/li>\n
                              • ~Line 66: ~\/gamess-dev -> ~\/gamess<\/li>\n
                              • ~Line 568: impi -> openmpi<\/li>\n
                              • ~Line 595: \/shared\/openmpi-1.6.4\/intel-13.0.1 -> \/usr\/lib\/x86_64-linux-gnu\/openmpi<\/li>\n<\/ul>\n<\/li>\n
                              • mkdir ~\/.gamess<\/code><\/li>\n
                              • Test: cd tests\/rhf\/parallel<\/code><\/li>\n
                              • ~\/rungms adsbo 00 1 2 >& adsbo.out &<\/code><\/li>\n<\/ol>\n
                              • Ubuntu 20.04 – Intel<\/li>\n
                              • CentOS 7 – GNU<\/li>\n
                              • CentOS 7 – Intel<\/li>\n
                              • CentOS 8 – GNU<\/li>\n
                              • CentOS 8 – Intel<\/li>\n<\/ul>\n

                                <\/div>\n<\/div>\n
                                \n

                                Single-Point DFT\/HF Calculations<\/h3>

                                \n<\/div>\n<\/div>\n<\/p>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":10766,"featured_media":0,"parent":28,"menu_order":26,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/pages\/1125"}],"collection":[{"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/users\/10766"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/comments?post=1125"}],"version-history":[{"count":33,"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/pages\/1125\/revisions"}],"predecessor-version":[{"id":1488,"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/pages\/1125\/revisions\/1488"}],"up":[{"embeddable":true,"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/pages\/28"}],"wp:attachment":[{"href":"https:\/\/sites.bu.edu\/mcneely\/wp-json\/wp\/v2\/media?parent=1125"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}