Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision		 Previous revision
installation_guide [2023/05/23 16:27] – libxml2 no longer required mayinstallation_guide [2024/01/08 13:24] (current) – external edit 127.0.0.1
Line 10: Line 10:
 ==== Prerequisites ==== ==== Prerequisites ====
  
-Our Linux binaries are built on the oldest supported version of CentOS, from Molpro 2020.2 onwards this is CentOS 7 and the binaries will therefore require a glibc of 2.17 or greater. If your system is older than this you can either install an older version of Molpro binary, [[installation_guide#installation_from_source_files|install Molpro from source]] if you have access, or update your system to a newer OS.+Our Linux binaries are built on the oldest supported version of CentOS, from Molpro 2020.2 onwards this is CentOS 7 and the binaries will therefore require a glibc of 2.17 or greater. If your system is older than this you can either install an older version of Molpro binary, [[installation_guide#installation_from_source_files|install Molpro from source]] if you have access, or update your system to a newer OS. For running on multiple nodes using the MPI-PR binary it is recommended to install UCX.
  
 ==== Installation ==== ==== Installation ====
Line 96: Line 96:
   - For good performance it is important to use an appropriate LAPACK library which must also contain a full implementation of BLAS; in particular, a fast implementation of the matrix multiplication ''%% dgemm%%'' is very important for Molpro. Therefore you should use a system tuned LAPACK library whenever available.   - For good performance it is important to use an appropriate LAPACK library which must also contain a full implementation of BLAS; in particular, a fast implementation of the matrix multiplication ''%% dgemm%%'' is very important for Molpro. Therefore you should use a system tuned LAPACK library whenever available.
   - A large scratch file system containing a directory that users may write on.   - A large scratch file system containing a directory that users may write on.
-  - An MPI wrapped C++ compiler, eg. ''mpicxx''. On HPC systems there is normally a vendor supplied library, otherwise one can install easily Open MPI which is known to work well with Molpro. We also recommend building Molpro with the Global Arrays toolkit. See [[GA installation]] for more details.+  - An MPI wrapped C++ compiler, eg. ''mpicxx''. On HPC systems there is normally a vendor supplied library, otherwise one can install easily Open MPI which is known to work well with Molpro. We also recommend building Molpro with the [[https://hpc.pnl.gov/globalarrays/|Global Arrays toolkit]]. See [[GA installation]] for more details.
   - The source code of Molpro.   - The source code of Molpro.
  
Line 213: Line 213:
 ''%%make MOLPRO_OPTIONS=-n2 test%%'' ''%%make MOLPRO_OPTIONS=-n2 test%%''
  
-If any test jobs fail, the cause must be investigated. If, after due efforts to fix problems of a local origin, the problem cannot be resolved, the developers of Molpro would appreciate receiving a report. There is a web-based mechanism at https://www.molpro.net/bugzilla at which as many details as possible should be filled in. It may also be helpful to attach a copy of the CONFIG file along with the failing output. Please note that the purpose of such bug reports is to help the developers improve the code, and not for providing advice on installation or running.+If any test jobs fail, the cause must be investigated. If, after due efforts to fix problems of a local origin, the problem cannot be resolved, the developers of Molpro would appreciate receiving a report, see our [[https://www.molpro.net/info/support|support page]] for details.
  
 ==== Final Install ==== ==== Final Install ====