|
Optimizing Production Run with GPUs and CHARMM36
|
|
3
|
50
|
February 27, 2025
|
|
Expanded ensemble: Performance impact of perturbing more atoms
|
|
4
|
27
|
January 23, 2025
|
|
Hardware advice for maximizing throughput (CpHMD/Replica Exchange)
|
|
0
|
18
|
January 13, 2025
|
|
Domain decomposition error + Setting MPI ranks compatible with custom domains
|
|
2
|
822
|
October 30, 2024
|
|
AVX2 on Ryzen: What should I look for?
|
|
2
|
215
|
August 21, 2024
|
|
Optimizing Selection of RTX 40 Series GPUs: Evaluating Performance and Cost Efficiency
|
|
6
|
380
|
June 6, 2024
|
|
Scaling problem for very large systems
|
|
14
|
168
|
May 29, 2024
|
|
Running Gromacs in HPC
|
|
5
|
1087
|
May 17, 2024
|
|
Low Gromacs Performance on WSL Environment
|
|
4
|
248
|
March 4, 2024
|
|
GROMACS performance on 8 cores workstation
|
|
8
|
1612
|
February 20, 2024
|
|
Scaling of MD with domain decomposition on JUWELS Cluster
|
|
2
|
241
|
February 9, 2024
|
|
Unevern spikes in RMSD graphs after MD simulations
|
|
5
|
682
|
January 29, 2024
|
|
The initial estimative of -nt <int> parameter
|
|
0
|
157
|
December 15, 2023
|
|
A series of performance benchmarks for MD Apps, including GROMACS
|
|
17
|
4694
|
December 6, 2023
|
|
Reducing "Wait GPU state copy" for single GPU runs
|
|
11
|
2873
|
November 19, 2023
|
|
Are these timings fine?
|
|
3
|
410
|
November 14, 2023
|
|
Keywords in command line for getting good performance in gromacs
|
|
2
|
304
|
October 27, 2023
|
|
1 millisecond Coarse Grained simulation
|
|
2
|
441
|
September 24, 2023
|
|
MD performance help using V_100 GPU
|
|
7
|
925
|
June 21, 2023
|
|
NVT memory error for free energy calculation
|
|
1
|
284
|
April 4, 2023
|
|
Users of spack-based GROMACS installations beware of possible performance loss!
|
|
0
|
571
|
March 30, 2023
|
|
New blog on multi-GPU scalability
|
|
0
|
370
|
February 10, 2023
|
|
GROMACS on Zen4: AVX2 vs AVX512
|
|
0
|
363
|
February 3, 2023
|
|
New blog post on maximizing GROMACS throughput on GPUs
|
|
2
|
838
|
January 13, 2023
|
|
Why load balancing is limited by minimum cell size in dimension X,Y,Z?
|
|
1
|
1057
|
September 5, 2022
|
|
Regarding Editing the RAM and Compiling from GROMACS Source to improve performance
|
|
0
|
328
|
April 27, 2022
|
|
Large % of "rest" time when running on GPU
|
|
0
|
752
|
December 23, 2021
|
|
Performance on Fujitsu A64FX
|
|
3
|
551
|
July 19, 2021
|
|
Efficient parallelization schme
|
|
5
|
702
|
June 7, 2021
|
|
Percentage of CPU and GPU runs
|
|
1
|
412
|
May 11, 2021
|