[4075] in Software_Announce
CPMD on Athena updated to 3.17.1
daemon@ATHENA.MIT.EDU (Alex T Prengel)
Wed Sep 3 12:59:34 2014
From: Alex T Prengel <alexp@mit.edu>
To: software-announce@MIT.EDU
Cc: alexp@MIT.EDU, cfyi@MIT.EDU, trout@MIT.EDU
Date: Wed, 03 Sep 2014 12:59:23 -0400
I've updated CPMD on Athena to 3.17.1. CPMD is a computational molecular
chemistry application, specifically a parallelized plane
wave/pseudopotential implementation of Density Functional Theory.
>From my message to users:
CPMD on Athena has been updated to 3.17.1, patched to patch level 7.
Starting with this version we are building an MPI (parallel processing)
enabled binary, so that the former "cpmd.x" launch command should be
replaced by "mpirun -n <cores> cpmd.x", where <cores> is the number of
processing cores in your CPU (this is usually 4 for current debathena
machines). For example, a complete command line launch might be:
mpirun -n 4 cpmd.x ch4-ch4.inp > ch4-ch4.out
(this presumes that the pseudopotential file being used is in the same
directory as the ch4-ch4.inp input file).
The prior 3.13.2 release will still be available for a limited time
and can be run by using a -ver 3.13.2 switch with the cpmd.x command:
add cpmd
cpmd.x -ver 3.13.2 file.in > file.out
A manual is at https://web.mit.edu/cpmd_v3.17.1/manual_v3_17_1.pdf
Alex
