Differences

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--- installation_guide [2024/12/17 16:25] – update binary minimum requirements may
+++ installation_guide [2025/01/15 16:35] (current) – no more sockets may
@@ Line 48: / Line 48: @@
 ) 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).\\
-) 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 )\\
+) 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**\\
 ) Run the file as root:\\
@@ Line 160: / Line 160: @@
 ./configure
 </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**
@@ Line 198: / Line 198: @@
 ==== 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**
@@ Line 218: / Line 214: @@
 ==== 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%%''
 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.