Compiling Wales Group codes using cmake - Revision history

Dw34: /* Compiling with MPI */

2025-01-17T21:27:59Z

Compiling with MPI

← Older revision		Revision as of 21:27, 17 January 2025
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	is employed via ccmake or -DWITH_AMBER20=yes. Modules that work are:		is employed via ccmake or -DWITH_AMBER20=yes. Modules that work are:
	<pre>		<pre>
	module load gcc/7.5.0 cmake/3.23.2 ifort/64/2020/4/304 mpi/intel/2023.1.0		module load gcc/7.5.0 cmake/3.23.2 ifort/64/2020/4/304 mpi/intel/2023.1.0
	</pre>		</pre>

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	and modules:		and modules:
	<pre>		<pre>
	module load gcc/7.5.0 cmake/3.23.2 mpi/openmpi/gnu7/4.1.0		module load gcc/7.5.0 cmake/3.23.2 mpi/openmpi/gnu7/4.1.0
	</pre>		</pre>
			The above examples with ifort and gfortran should work with MYBLAS and MYLAPACK turned off, and the system blas library
			is significantly faster.

	An older pgi build used:		An older pgi build used:

2025-01-17T21:26:08Z

@@ Line 93: / Line 93: @@
 ==Compiling with MPI==
-To compile with MPI support add the following flags when running cmake on the command line:
+To compile with MPI support add the following flags when running cmake on the command line for ifort:
 <pre>
 FC=mpif90 CC=mpicc cmake ../source -DCOMPILER_SWITCH=pgi -DWITH_MPI=yes

2024-03-27T13:45:26Z

cmake 3.0.0 not available anymore on Nest

← Older revision		Revision as of 13:45, 27 March 2024
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	</pre>		</pre>

	The clusters have a module for cmake 3.0, which you can load using the following command:		The clusters have a module for cmake 3.0 (cmake 3.6.2 on Nest), which you can load using the following command:
	<pre>		<pre>
	module load cmake/3.0.0		module load cmake/3.0.0

2022-10-31T20:38:48Z

Debugging compilation problems

← Older revision		Revision as of 20:38, 31 October 2022
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	If the error message you are getting doesn't make sense to you after some Googling, go and ask someone - we all have these problems. Things you can try first include trying a different compiler version, or an entirely different compiler e.g. pgi rather than ifort for example. You should bear in mind that as mentioned above, not all versions of each code will compile with every compiler. Make sure you're not trying to build something that isn't expected to work.		If the error message you are getting doesn't make sense to you after some Googling, go and ask someone - we all have these problems. Things you can try first include trying a different compiler version, or an entirely different compiler e.g. pgi rather than ifort for example. You should bear in mind that as mentioned above, not all versions of each code will compile with every compiler. Make sure you're not trying to build something that isn't expected to work.

			To build the executables with the QUIP interface, it may be necessary to do make clean in the QUIP directory.

	==Extra command line build examples==		==Extra command line build examples==

2022-09-09T14:04:06Z

Extra command line build examples

← Older revision		Revision as of 14:04, 9 September 2022
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	==Extra command line build examples==		==Extra command line build examples==
	The below commands are absolutely not an exhaustive list, but should give you an idea of what is possible. You can use ''ccmake'' as described above to discover which variables (e.g. WITH_AMBER) can be manipulated on the command line like this. All of these examples assume your ~~svn~~ repository is set up in ''/home/CRSID/softwarewales'' - make the appropriate modifications if you have it elsewhere.		The below commands are absolutely not an exhaustive list, but should give you an idea of what is possible. You can use ''ccmake'' as described above to discover which variables (e.g. WITH_AMBER) can be manipulated on the command line like this. All of these examples assume your git repository is set up in ''/home/CRSID/softwarewales'' - make the appropriate modifications if you have it elsewhere.

	===GMIN===		===GMIN===

2022-09-09T14:03:43Z

Extra command line build examples

← Older revision		Revision as of 14:03, 9 September 2022
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	==Extra command line build examples==		==Extra command line build examples==
	The below commands are absolutely not an exhaustive list, but should give you an idea of what is possible. You can use ''ccmake'' as described above to discover which variables (e.g. WITH_AMBER) can be manipulated on the command line like this. All of these examples assume your svn repository is set up in ''/home/CRSID/~~svn~~'' - make the appropriate modifications if you have it elsewhere.		The below commands are absolutely not an exhaustive list, but should give you an idea of what is possible. You can use ''ccmake'' as described above to discover which variables (e.g. WITH_AMBER) can be manipulated on the command line like this. All of these examples assume your svn repository is set up in ''/home/CRSID/softwarewales'' - make the appropriate modifications if you have it elsewhere.

	===GMIN===		===GMIN===

2022-09-09T14:02:37Z

OPTIM: Added DFTBP examples.

@@ Line 220: / Line 220: @@
 </pre>
 This will only work on machines with specific NVIDIA GPUs, for example when submitting jobs on the pat cluster. There is some additional information on the [[Using GMIN and OPTIM with GPUs]] page.
 ===PATHSAMPLE===

2022-09-09T14:01:51Z

GMIN: Added DFTBP examples.

@@ Line 175: / Line 175: @@
 </pre>
 This will only work on machines with specific NVIDIA GPUs, for example when submitting jobs on the pat cluster. There is some additional information on the [[Using GMIN with GPUs]] page.
 ===OPTIM===

2021-07-22T14:13:55Z

← Older revision		Revision as of 14:13, 22 July 2021
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	where '../../source' is the relative location of the GMIN source directory. You can find some more examples of compiling from the command line below.		where '../../source' is the relative location of the GMIN source directory. You can find some more examples of compiling from the command line below.

	'''Note: Sometimes you may get error''' (for example, Fatal Error: Can't open module file 'someModule.mod' for reading at (1): No such file or directory) when following this procedure. In that case there are three things you could try: make sure you are building in a new directory, if that does not help run `make VERBOSE=1` instead of make -j8 or simply switch to using ccmake.		'''Note: Sometimes you may get error''' (for example, Fatal Error: Can't open module file 'someModule.mod' for reading at (1): No such file or directory) when following this procedure. In that case there are three things you could try: make sure you are building in a new directory, if that does not help run `make VERBOSE=1` instead of `make -j8` or simply switch to using ccmake.

	==Compiling with MPI==		==Compiling with MPI==

2021-07-22T14:12:13Z

← Older revision		Revision as of 14:12, 22 July 2021
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	</pre>		</pre>
	where '../../source' is the relative location of the GMIN source directory. You can find some more examples of compiling from the command line below.		where '../../source' is the relative location of the GMIN source directory. You can find some more examples of compiling from the command line below.

			'''Note: Sometimes you may get error''' (for example, Fatal Error: Can't open module file 'someModule.mod' for reading at (1): No such file or directory) when following this procedure. In that case there are three things you could try: make sure you are building in a new directory, if that does not help run `make VERBOSE=1` instead of make -j8 or simply switch to using ccmake.

	==Compiling with MPI==		==Compiling with MPI==