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| installation_guide [2024/12/19 11:05] – fixes for make install may | installation_guide [2025/01/15 16:35] (current) – no more sockets may |
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| 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:\\ |
| ./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. |
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| **Options specification** | **Options specification** |
| ==== Tuning ==== | ==== Tuning ==== |
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| 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. |
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| ''%%make tuning%%'' | |
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| 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. | |
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| **Adjusting the default environment for Molpro** | **Adjusting the default environment for Molpro** |