GOMC
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GOMC-WSU
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
This problem is caused by operator error in building the PSF file, but, the code should exit cleanly with an error message, not a segfault. This was caused because the...
**Describe the Issue** 1. The issue with current cmake uses `find_package(CUDA)` to detect the cuda library but it’s depreciated and when you have multiple library and drivers, it would be...
**Continue discussion from Issue #131 ** **Describe the solution you'd like** Need to store atom coordinates and simulation box size with higher accuracy for recalculating energy from stored simulation frames....
@msoroush Running MEMC move V2 with single atom molecules (methane and argon) causes a segfault. [GOMC_input.zip](https://github.com/GOMC-WSU/GOMC/files/3693894/GOMC_input.zip)
It is unclear if the timing data give as "time to completion" are CPU time, or wall clock time. Also, and the end of the simulation, both wall-clock and CPU...
**Describe the bug** OutputVars is updating Heat of Vaporization every step, even when pressure is calculated at every specific frequency. **To Reproduce** NA **Expected behavior** We should only update Heat...
**Describe the bug** If the user doesn't specify the dihedral or angle the GOMC cannot build the molecule and will crash **To Reproduce** Run any simulation and removed dihedral or...
Simulations of adsorption seem to be creating n*dis*a.dat files for every residue in the simulation. However, most of the "residues" are simply MOF atoms that don't move. We need to...
Implementation of data collection and sending data back to our server is next priority and will be implemented before next release.
Currently in windows we use clock() which return the CPU time which is not feasible for OpenMP and returns the time actively spent on CPU (on all the threads). We...