TinkerTools tinker-hp issues

TinkerTools / tinker-hp

Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs

http://tinker-hp.org/

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issues

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System Divergence During Molecular Dynamics Simulations

#21 H6rst0n closed 5 months ago
6
How to improve the performance of GPU

#20 Cynthia-0807 closed 8 months ago
6
Compilation Errors with Standard Math Functions using CUDA 12.2 and NVHPC 23.7

#19 zimb3l-priv opened 8 months ago
2
Facing a minor issue in compilation

#18 heman3333 closed 7 months ago
4
don't print out the running speed in GPU v1.2 of tinker-hp

#17 Cynthia-0807 closed 8 months ago
4
`--with-blaslib` of `configure` is confusing

#16 e-kwsm closed 7 months ago
1
Scoring a small molecule conformer using any of the tinker-hp available force fields? [question]

#15 UnixJunkie closed 9 months ago
2
GRADIENT -- Illegal Value for the Total Potential Energy

#14 heman3333 opened 1 year ago
3
EXTERNAL-FIELD keyword availability in tinker-hp?

#13 RimpiDey opened 1 year ago
3
Documentation button

#12 jdrusso closed 1 year ago
2
Installation and Example

#11 moradza closed 1 year ago
2
mmff94 - calculation stuck while executing verlet()

#10 lflis closed 1 year ago
1
problem with running tinker on MMFF94 files

#9 andrzejdoro closed 2 years ago
5
Including a patch for SAVE-FORCE command for the dynamic executable for Tinker-HP v1.2

#8 ovr4 closed 2 years ago
1
Are there any step-by-step instructions on how to compile all the *.f files for Tinker HP v1.2?

#7 ovr4 closed 2 years ago
1
Remove duplicated plus signs

#6 e-kwsm closed 3 years ago
0
Replace MKL in build for Summit supercomputer (Power9, no intel)

#5 asedova closed 3 years ago
0
v1.1: Regression of newinduce_pme.f

#4 e-kwsm closed 4 years ago
4
v1.1: Regression of inducedc_pme2

#3 e-kwsm closed 4 years ago
1
Tidy Up

#2 e-kwsm closed 4 years ago
0
Install issue: No rule to make target `sizes.o`, needed by `libtinker`. Stop.

#1 moravveji closed 4 years ago
12