GOMC-WSU GOMC issues - Githubissues

GOMC-WSU / GOMC

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

https://gomc-wsu.org

MIT License

73 stars 36 forks source link

issues

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Detect and remove duplicate dihedrals with the same periodicity

#530 LSchwiebert opened 1 month ago
3
GOMC should detect Forcefield files with duplicate dihedral definitions with the same periodicity

#529 LSchwiebert opened 1 month ago
1
Confusion Regarding Volume Transfer for GEMC

#528 ruyeli closed 1 month ago
3
Fix calls to Mersenne Twister for CBMC functions

#527 LSchwiebert opened 1 month ago
0
Reduce max volume adjustment to avoid negative box dimensions

#526 LSchwiebert opened 3 months ago
0
Volume Moves can be too large, resulting in negative volume

#525 LSchwiebert opened 3 months ago
0
Optimize operator overloading for XYZ objects

#524 LSchwiebert opened 3 months ago
0
Final Energy Output May be Omitted

#523 LSchwiebert opened 5 months ago
0
GOMC GPU binaries dp not build properly with CUDA 12.2

#522 bc118 opened 8 months ago
3
Allows GEMC simulations to control which boxes run MP moves

#521 LSchwiebert closed 9 months ago
14
For GEMC simulations, allow the user to specify the boxes that are used for the MultiParticle move

#520 LSchwiebert closed 9 months ago
0
added ascii art header

#519 GregorySchwing opened 10 months ago
0
Improve FFExp6 patch to work with GTest

#518 LSchwiebert closed 11 months ago
0
Fix issue #514: Output correct block averages first time after restart

#517 LSchwiebert closed 12 months ago
4
Three features suggested to be added to restart a simulation

#516 qqlovekerry opened 12 months ago
0
update SWITCH and LRC ERROR condition

#515 jpotoff closed 12 months ago
2
Block average not consistent at the begining of the restart

#514 qqlovekerry closed 12 months ago
16
Free the GPU variables allocated for the Exp6 Forcefield

#513 LSchwiebert closed 1 year ago
0
Some GPU variables not deallocated when using the Exp6 Forcefield

#512 LSchwiebert closed 1 year ago
0
update console output

#511 jpotoff closed 1 year ago
0
Error when I compile GOMC with the metamake.sh

#510 qqlovekerry closed 12 months ago
19
CachedFourier True or False has not effect on performance or memory usage

#509 qqlovekerry closed 1 year ago
10
Change bad MP moves from error to warning

#508 LSchwiebert closed 1 year ago
0
Build issues

#507 LSchwiebert opened 1 year ago
3
update SWITCH and LRC ERROR condition

#506 jpotoff closed 1 year ago
0
LJ Long range corrections not handled properly with switched potentials

#505 jpotoff closed 1 year ago
2
Use omp sections to remove redundant memset/memcpy calls

#504 LSchwiebert closed 1 year ago
0
comment out clang tidy and ensure src has subvolume before exiting on…

#503 GregorySchwing closed 1 year ago
2
Update FFSetup.cpp

#502 jpotoff closed 1 year ago
0
Check all restart files to make sure Restart is true

#501 LSchwiebert closed 1 year ago
0
Restart flag should be removed

#500 GregorySchwing closed 1 year ago
1
Change Mersenne Twister function call usage so that icc and gcc compilations produce matching results

#499 LSchwiebert closed 1 year ago
0
gcc and icc produce different results for rotation move

#498 LSchwiebert closed 1 year ago
0
Use standard library abs

#497 LSchwiebert closed 1 year ago
1
Use the standard library abs function

#496 LSchwiebert closed 1 year ago
1
Use standard library abs

#495 LSchwiebert closed 1 year ago
1
Fix memory leak in PrintHardwareInfo()

#494 LSchwiebert closed 1 year ago
0
Small Memory Leak with Get Current Directory

#493 LSchwiebert closed 1 year ago
0
Improve GOMC Build Process and Related Documentation

#492 LSchwiebert opened 1 year ago
2
Better Error Checking of PSF Files

#491 LSchwiebert opened 1 year ago
1
Brownian

#490 LSchwiebert closed 1 year ago
0
comment out clang tidy

#489 GregorySchwing closed 1 year ago
2
Set up CI with Azure Pipelines

#488 HamiedAsadi opened 1 year ago
3
Fix #486 Resolve OOB read in IsMoleculeInBox when not found

#487 LSchwiebert closed 1 year ago
0
MoleculeLookup::IsMoleculeInBox can return incorrrect value when molecule not in box

#486 LSchwiebert closed 1 year ago
0
Move some needed code outside an if block

#485 LSchwiebert closed 1 year ago
0
Fix formatting of titles like ETITLE

#484 LSchwiebert closed 1 year ago
0
Remove the extra spaces on the left before this headers (MTITLE:, ETITLE: , STITLE: ) fro the GOMC log file

#483 bc118 closed 1 year ago
0
Merge main branch patches into the development branch

#482 LSchwiebert closed 1 year ago
0
Wolf scratch

#481 GregorySchwing closed 1 year ago
0