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- 09:16 AM GROMACS Bug #2317: Incorrect warning about PME ranks during cpt restart
- I think I noticed this issue as well around the time this got filed. But now I can not reproduce it with the code fro...
- 08:54 AM GROMACS Bug #2323 (Fix uploaded): avx512 implementation of operator << requires immediate with gcc 6.4
- 08:54 AM GROMACS Bug #2327 (Accepted): AVX2_128 and AVX_128_FMA double precision PME gather regression
- It seems that on AMD Zen AVX2_256 is always faster than AVX2_128 when we anyway have sufficient operands for the widt...
- 08:47 AM GROMACS Task #2328 (Resolved): assess AVX2 128 vs 256 on AMD Zen and change defaults
- This seems to be resolved for the moment. But (unfortunately) we will need to keep checking this when code changes or...
- 06:41 AM GROMACS Revision 011eec72: Add grompp note for PR pcouple + position restraints
- Refs #2330
- 07:59 PM GROMACS Revision cacb3b41: Remove SIMD warning for AMD Zen
- After choosing nbnxn 2xNN kernels and changing the to tabulated Ewald
nonbonded kernels, AVX2_256 is only a few perce...
- 05:20 PM GROMACS Revision 7bc4ec9b: Tone down note about not pinning threads
- The note mdrun prints to stderr and log file when not pinning
threads is now a short note instead of the old failure ...
- 12:50 PM GROMACS Feature #2339 (Closed): sum of two largest charge group is enormous and bigger than rlist
- There are no charge groups with the Verlet scheme or you can view it a single atom charge groups, so this can't happe...
- 12:47 PM GROMACS Bug #2331 (Closed): Lost particles while sorting Gromacs 2016.4
- Duplicate of #2330.
- 12:34 PM GROMACS Bug #2333 (Rejected): mdrun crash with high density of particles and SD integrator
- Have you even looked at the energy output at step 0? I get:
Large VCM(group rest): 505.20956, -0.00001, -...
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