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A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models

License: GNU General Public License v3.0

Shell 0.78% CMake 1.85% C 70.92% C++ 11.85% Cuda 4.42% Makefile 0.53% Python 8.55% Perl 0.27% Roff 0.81%
monte-carlo-simulation monte-carlo-simulations monte-carlo chemistry physics physics-simulation science scientific-computing metal-organic-materials

mpmc's People

Contributors

aehogan avatar b-tudor avatar ccioce avatar jbelof avatar khavernathy avatar lucianolaratelli avatar smann95 avatar

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mpmc's Issues

error with polar_energy

When attempting to compile on linux (SLES 15.3 SP3) using gcc v9.3.0 and cuda 11.2.1 (and gcc/12.1 and cuda 12.1.0) I get the following error:
mpmc/src/mc/surface_multi_fit.c:545:13: error: pointer value used where a floating point value was expected
545 | polar_energy = (double)polar_cuda(system);

Could this be addressed?

Modify autoreject feature to save time

Consolidated autoreject feature to "absolute" only -- i.e. reject moves automatically if a site-to-site distance > cavity_autoreject_scale is discovered.

Tests:
NVT MOF-5 + 21 H2 (BSSP)
LJ + ES + Polarization
2500 steps; 100 corrtime.
Absolute-distance rejects

Desc Wall-time to completion
on, 1.78: 121 s
on, 1.5: 132 s
on, 1.25: 144 s
on, 1.0: 154 s
on, 0.5: 168 s
off: 166 s

Usage example for input file:

cavity_autoreject_absolute on
cavity_autoreject_scale 1.78

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