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GOMC-WSU
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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
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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
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