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installation_guide [2024/01/08 13:24] – external edit 127.0.0.1installation_guide [2025/01/15 16:35] (current) – no more sockets may
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 ==== 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. For running on multiple nodes using the MPI-PR binary it is recommended to install UCX.+Our Linux binaries are built on the oldest supported version of Rocky Linux, from Molpro 2024.2 onwards this is Rocky Linux 8 and the binaries will therefore require a glibc of 2.28 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 ====
  
-Binaries are given as self-extracting tar archives which are installed by running them on the command line. After downloading simply uncompress the gzip file, ensure it is executable, then directly run the file.+Binaries are given as self-extracting tar archives which are installed by running them on the command line. After downloading simply uncompress the gzip file, ensure it is executable, then directly run the file. You will need to run with ''%%sudo%%'' if you are installing somewhere outside of your own user space.
  
 The binaries are fully relocatable, the location can be changed when running the script interactively, the default is ''%%/usr/local%%''. The binaries are fully relocatable, the location can be changed when running the script interactively, the default is ''%%/usr/local%%''.
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 3) Run the script on the computer where you want to install Molpro on, like this:\\  3) Run the script on the computer where you want to install Molpro on, like this:\\ 
 **sh getinfo.sh**\\  **sh getinfo.sh**\\ 
-This will give an output such as:  **4m00224dacb030**\\  +This will give an output such as:  **12m00224dacb030**\\  
-In some cases, it may look like this:    **4m00224dacb030:4m00224dacb031**\\ +In some cases, it may look like this:    **12m00224dacb030:12m00224dacb031**\\  
 +The first number is the number of cores, i.e. in this example 12m means 12 cores.\\
 4) Enter the full string on your account page in the section "Licences", in the box "Sysid", and hit the return key.\\  4) Enter the full string on your account page in the section "Licences", in the box "Sysid", and hit the return key.\\ 
 There should now be a link "Download token" and a line "Default token: Id= ...."\\  There should now be a link "Download token" and a line "Default token: Id= ...."\\ 
 5) Now go to "Download" on your account page. It may take a few seconds, until the page is displayed. 5) Now go to "Download" on your account page. It may take a few seconds, until the page is displayed.
 Download the version for your operating system (Linux or Mac, but not Windows).\\  Download the version for your operating system (Linux or Mac, but not Windows).\\ 
-6) Uncompress the file molpro-mpptype-arch.sh.gz (it might be called e.g. molpro-mpp-2021.2.1.linux_x86_64_sockets.sh.gz )\\ +6) Uncompress the file molpro-mpptype-arch.sh.gz (it might be called e.g. molpro-mpp-2021.2.1.linux_x86_64_mpipr.sh.gz )\\ 
 **gunzip molpro-mpptype-arch.sh.gz**\\  **gunzip molpro-mpptype-arch.sh.gz**\\ 
 7) Run the file as root:\\  7) Run the file as root:\\ 
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 ./configure ./configure
 </code> </code>
-which creates the file ''CONFIG''. This file contains machine-dependent parameters, such as compiler options. Normally ''CONFIG'' will not need changing, but you should at the least examine it, and change any configuration parameters which you deem necessary. Additionally a shell script ''bin/molpro'' is created, this is normally fine for a single machine install, but on other setups may need modification, eg. the ''LAUNCHER'' variable may need changing from mpiexec to srun on a slurm system. Any changes made to ''CONFIG'' or ''bin/molpro'' will be lost next time ''%%./configure%%'' is invoked, so it is best to supply as many of these as possible via the command line.+A shell script ''bin/molpro'' is created, this is normally fine for a single machine install, but on other setups may need modification, eg. the ''LAUNCHER'' variable may need changing from mpiexec to srun on a slurm system. Any changes made to ''CONFIG'' or ''bin/molpro'' will be lost next time ''%%./configure%%'' is invoked, so it is best to supply as many of these as possible via the command line.
  
 **Options specification** **Options specification**
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 ==== Tuning ==== ==== Tuning ====
  
-Molpro can be tuned for a particular system by running in the root directory the command +Molpro can be tuned for a particular system by running the Molpro input file ''%%tuning.inp%%''. This job automatically determines a number of tuning parameters and appends these to the file ''%%lib/tuning.rc%%''. Using these parameters, Molpro will select the best BLAS routines depending on the problem size. This job should run on a system where Molpro would normally be run, eg. a compute node, specifying options such as number of processes and scratch disk that best represent the intended final use of Molpro. It may typically take 10 minutes, depending on the processor speed, and you should wait for completion of this run before doing the next steps.
- +
-''%%make tuning%%'' +
- +
-This job automatically determines a number of tuning parameters and appends these to the file ''%%bin/molpro%%''. Using these parameters, Molpro will select the best BLAS routines depending on the problem size. This job should run on an empty system. It may typically take 10 minutes, depending on the processor speed, and you should wait for completion of this run before doing the next steps.+
  
 **Adjusting the default environment for Molpro** **Adjusting the default environment for Molpro**
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 ==== Final Install ==== ==== Final Install ====
  
-Although the program can be used in situ, it is usually convenient to make a system wide install for production. The install process copies only those files needed at run time into appropriate installation directories as specified at configuration time (see [[#configuration]]) and stored in the file ''CONFIG''. To install the program in this way, do+Although the program can be used in situ, it is usually convenient to make a system wide install for production. The install process copies only those files needed at run time into appropriate installation directories as specified at configuration time with ''%%--prefix%%'' (see [[#configuration]]). To install the program in this way, do
  
 ''%%make install%%'' ''%%make install%%''
  
 The complete source tree can then be archived and deleted. The complete source tree can then be archived and deleted.
- 
-During the install process the key from ''%%$HOME/.molpro/token%%'' is copied to ''%%PREFIX/lib/.token%%'' so that the key will work for all users of the installed version.