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View Code? Open in Web Editor NEWA Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models
License: GNU General Public License v3.0
A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models
License: GNU General Public License v3.0
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?
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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