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
The current default behavior if for GOMC to terminate with an error if the user specifies two simulation boxes as input. Perhaps it would be better to have GOMC print...
During GEMC simulations of C12H26, simulations using 1% multiparticle move may fail with this error. There is a correlation with temperature and density. The error is more prevalent for simulations...
**Describe the bug** The molecular transfer move when calculating the weights of the CBMC trials, sums all the weights of each trial. The problem is one of the trials has...
**Describe the bug** Systems for which the number of ewald images > 65535, the max number of blocks, fails for invalid grid configuration. GPUassert: invalid configuration argument /home/udpk5hr/GOMC/src/GPU/CalculateEwaldCUDAKernel.cu 100 Furthermore,...
**Is your feature request related to a problem? Please describe.** If an angle/dihedral is missing from a psf, the CBMC classes will segfault. **Describe the solution you'd like** Terminate with...
**Is your feature request related to a problem? Please describe.** Some users may have psf's which are missing certain sections. **Describe the solution you'd like** Relax the int ReadPSF(const char*...
**Is your feature request related to a problem? Please describe.** I am unable to achieve complete passing of the checkpoint unit test for certain systems, particularly the BPTI and K...
**Describe the bug** GOMC dev code build on 11-27-21 yeilds random (does not happen all the time) segfaults when starting a job when multiple jobs on a GPU are running....
**Is your feature request related to a problem? Please describe.** There is a new release of random123 that includes a fix for building with CUDA using some compilers, like MS...
**Describe the bug** When adding the ability to read and write impropers/donors/acceptors/NNB/NGRP for hybrid MCMD, we have become dependent on these terms existing in the PSF. We previously didn't require...