TinkerTools / tinker-hp

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

http://tinker-hp.org/

TinkerTools/tinker-hp Issues

performance
Closed 13 days ago2
System Divergence During Molecular Dynamics Simulations
Closed 7 months ago6
`--with-blaslib` of `configure` is confusing
Closed 9 months ago1
Facing a minor issue in compilation
Closed 9 months ago4
Compilation Errors with Standard Math Functions using CUDA 12.2 and NVHPC 23.7
Updated 9 months ago2
How to improve the performance of GPU
Closed 9 months ago6
don't print out the running speed in GPU v1.2 of tinker-hp
Closed 9 months ago4
Scoring a small molecule conformer using any of the tinker-hp available force fields? [question]
Closed 10 months ago2
GRADIENT -- Illegal Value for the Total Potential Energy
Updated a year ago3
EXTERNAL-FIELD keyword availability in tinker-hp?
Updated a year ago3
Installation and Example
Closed a year ago2
Documentation button
Closed 2 years ago2
mmff94 - calculation stuck while executing verlet()
Closed 2 years ago1
problem with running tinker on MMFF94 files
Closed 3 years ago5
Including a patch for SAVE-FORCE command for the dynamic executable for Tinker-HP v1.2
Closed 3 years ago1
Are there any step-by-step instructions on how to compile all the *.f files for Tinker HP v1.2?
Closed 3 years ago1
Replace MKL in build for Summit supercomputer (Power9, no intel)
Closed 4 years ago
v1.1: Regression of newinduce_pme.f
Closed 4 years ago4
v1.1: Regression of inducedc_pme2
Closed 4 years ago1
Install issue: No rule to make target `sizes.o`, needed by `libtinker`. Stop.
Closed 5 years ago12