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cmake for charmm
#38074 09/06/20 09:11 PM
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rossi Offline OP
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Hello,

The installation information (cmake.info) could use more information and perhaps some changes:

1. The name of the executable is the same for both the serial and parallel versions leading to possible confusion. Unless two different build directories are used for the cmake, one executable will be overwritten by the second.
2. In my opinion, the serial version should be the default for compilation. The serial version is the one I use for both testing and development of a project. Later, I would move to the parallel version either on my laptop or to the university cluster. I think this is the most logical way to proceed.
3. The following is partial output from the old install.com script


Q replace QUANTUM with GAMESS.
U replace QUANTUM with GAMESS-UK.
C replace QUANTUM with CADPAC.
T replace QUANTUM with SCCDFTB.
QC replace QUANTUM with Q-CHEM.
QT replace QUANTUM with Turbomole.
SQ replace QUANTUM with SQUANTUM, only with altix/gnu.
W replace QUANTUM with MNDO97, only with altix/gnu.
QS replace QUANTUM with QMMMSEMI (AMBER Semi-empirical QMMM).
G09 replace QUANTUM with Gaussian09.
APBS compile with APBS support.
FFTW compile with FFTW support (adds COLFFT keyword to pref.dat).
MKL compile with MKL support (adds COLFFT keyword to pref.dat).
OPENMM add support for OpenMM (see openmm.doc)
PIPF add support for Polarizable Intermolecular Potential Function
POLYR add support for POLYRATE interface
GAMUS add support for GAMUS (requires LAPACK installation)

but the cmake.info doesn't indicate how the new procedure will handle these options, or will not handle these options, or perhaps it doesn't matter.

Is it possible to say something about how the options above are handled with cmake?

Regards,

Angelo

Re: cmake for charmm
rossi #38075 09/08/20 06:34 PM
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Try configure --help to get more information about controlling the build procedure.
I never bother with the serial version, except for testing; the only time it is needed, as far as I know, is if you want to run it on a machine which does not have the same parallel environment as the machine used for the build.
How do you use the cmake build procedure to build different versions in the same build directory (eg, serial and parallel, or with any of a large number of other options), other than actually doing "../configure, make" in the same directory - in which case you could not reasonably expect the outcome to be anything else than an executable named "charmm"?


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: cmake for charmm
rossi #38076 09/08/20 09:16 PM
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rossi Offline OP
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Hello,

Thank you for your response.

I always use the serial version first when developing a new project, but I suppose that is a matter of procedure.

Your question about how to make to two versions is exactly my point.

The old method of compiling yields for me:

/home/rossi/Downloads/workshop/charmm/c42b1/exec/gnu_M/charmm ---> parallel version
/home/rossi/Downloads/workshop/charmm/c42b1/exec/gnu/charmm ---> serial version

and compiling is performed easily with just one switch change.

I would like to add the following to my original post:

4. www.charmm.org ----> Documentation ---> installation

Most of the content under installation refers to the old manner of compiling. Perhaps, it might be better to remove that material, and add the new information for cmake.

Warm regards,

Angelo

Re: cmake for charmm
rossi #38078 09/09/20 07:03 AM
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So with cmake you would do this:
mkdir gnu_m
cd gnu_m
../configure
make
cd ..
mkdir gnu
cd gnu
../configure --without-mpi
make


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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