Commits · threads · Jerónimo Sánchez / pOptiPharm

21 Jul, 2022 1 commit
- Conditional support for GPUs · 3377240a
  Jerónimo Sánchez authored Jul 21, 2022
  
  3377240a
20 Jul, 2022 5 commits
- Echoed script must be left aligned to work · 2cc84731
  Jerónimo Sánchez authored Jul 20, 2022
  
  2cc84731
- Better partition handling · c7d0d3ff
  Jerónimo Sánchez authored Jul 20, 2022
  
  c7d0d3ff
- Forgot to launch jobs · eed578e1
  Jerónimo Sánchez authored Jul 20, 2022
  
  eed578e1
- Fully automated data script · ae5fc0b6
  Jerónimo Sánchez authored Jul 20, 2022
  
  ae5fc0b6
- Improved CUDA register pressure & conditional CUDA compilation · 404e94cc
  Jerónimo Sánchez authored Jul 20, 2022
  
  404e94cc
18 Jul, 2022 1 commit
- [WIP] Added CUDA support · b0c7fd28
  Jerónimo Sánchez authored Jul 18, 2022
```
- Make CUDA execute only when big molecules are in use
```
  b0c7fd28
11 Jul, 2022 4 commits
- Fixed variable being used before initialization · 9705d2ad
  Jerónimo Sánchez authored Jul 11, 2022
  
  9705d2ad
- Tweaks to new data script · d1e30591
  Jerónimo Sánchez authored Jul 11, 2022
  
  d1e30591
- New test script · 2b90e17d
  Jerónimo Sánchez authored Jul 11, 2022
  
  2b90e17d
- More CUDA stuff · 1021a0e6
  Jerónimo Sánchez authored Jul 11, 2022
  
  1021a0e6
07 Jul, 2022 2 commits
- CUDA test · fb288a9f
  Jerónimo Sánchez authored Jul 07, 2022
  
  fb288a9f
- CUDA test · 9cfd1880
  Jerónimo Sánchez authored Jul 07, 2022
  
  9cfd1880
28 Jun, 2022 2 commits
- Forgot to change test tries · 3475b9a9
  Jerónimo Sánchez authored Jun 28, 2022
  
  3475b9a9
- Improved test script · 061639ec
  Jerónimo Sánchez authored Jun 28, 2022
  
  061639ec
22 Jun, 2022 5 commits
- Times were not calculated correctly · 33afff26
  Jerónimo Sánchez authored Jun 22, 2022
  
  33afff26
- Forgot to change tries number back · fe56e09b
  Jerónimo Sánchez authored Jun 22, 2022
  
  fe56e09b
- Fixed data.py crash when accessing empty secuential metrics · f368059b
  Jerónimo Sánchez authored Jun 22, 2022
  
  f368059b
- Fixed stdev calculated with a single data point · f80008fc
  Jerónimo Sánchez authored Jun 22, 2022
  
  f80008fc
- Limited script so it takes a reasonable time · 46821517
  Jerónimo Sánchez authored Jun 22, 2022
  
  46821517
21 Jun, 2022 5 commits
- Added angled initial species to data script · 0457dafd
  Jerónimo Sánchez authored Jun 21, 2022
  
  0457dafd
- Added initial species angle variation · 48e55153
  Jerónimo Sánchez authored Jun 21, 2022
  
  48e55153
- Created automation script · c84bf51f
  Jerónimo Sánchez authored Jun 21, 2022
  
  c84bf51f
- Added thread controlling params · eb973e06
  Jerónimo Sánchez authored Jun 21, 2022
  
  eb973e06
- Fixed Optimize overpassing max evals · 93d29088
  Jerónimo Sánchez authored Jun 21, 2022
  
  93d29088
18 Jun, 2022 2 commits
- Pinned eigen3 version + removed libcpuid · 4538becc
  Jerónimo Sánchez authored Jun 18, 2022
  
  4538becc
- Simplified threadpool creation · 0a179c4c
  Jerónimo Sánchez authored Jun 18, 2022
```
To pin threads to cores, disable SMT on node
```
  0a179c4c
17 Jun, 2022 3 commits
- Reverted setting of master level begore Go loop · aa13df2a
  Jerónimo Sánchez authored Jun 17, 2022
  
  aa13df2a
- Fixed threadpool dead-lock caused by wrong bool state · 0975a3c4
  Jerónimo Sánchez authored Jun 17, 2022
  
  0975a3c4
- Thread-pool implementation · 7425de52
  Jerónimo Sánchez authored Jun 17, 2022
  
  7425de52
16 Jun, 2022 1 commit
- Fixed data race that limited max. iterations · b3acdd79
  Jerónimo Sánchez authored Jun 16, 2022
  
  b3acdd79
13 Jun, 2022 4 commits
- Re-implemented parallelism · f2b7cddf
  Jerónimo Sánchez authored Jun 13, 2022
  
  f2b7cddf
- Thread-safe RNG · 9d277226
  Jerónimo Sánchez authored Jun 13, 2022
  
  9d277226
- Working upstream copy · 7aef0d48
  Jerónimo Sánchez authored Jun 13, 2022
  
  7aef0d48
- Merged upstream 8c50764efa883fd42444d8366e1742ffaf7402ce · b6d808ac
  Jerónimo Sánchez authored Jun 13, 2022
  
  b6d808ac
10 Jun, 2022 2 commits
- Enabled pOPShapeSimilarity output support · ca028c6c
  Jerónimo Sánchez authored Jun 10, 2022
  
  ca028c6c
- Updated files to upstream · 17788832
  Jerónimo Sánchez authored Jun 10, 2022
  
  17788832
09 Jun, 2022 2 commits
- Better species counting + longer species list · 02ae4f0d
  Jerónimo Sánchez authored Jun 09, 2022
  
  02ae4f0d
- Added pOPShapeSimilarity to executable list · 389c0635
  Jerónimo Sánchez authored Jun 09, 2022
  
  389c0635
08 Jun, 2022 1 commit
- [VSCode] Default CMake config always uses METRICS · 9befc418
  Jerónimo Sánchez authored Jun 08, 2022
  
  9befc418