sehrhardt/espresso — pull request #2 by mkuron (2014-11-04 09:59:30+00:00)
Title: espressomd:master merged

Testcase 2 läuft allerdings nicht erfolgreich durch.
`inter coulomb $lb ewaldgpu tune accuracy 1e-4 K_max 15 precision 0.00001`
Tuning evtl. knapp daneben?

```
-------------------------------------------
- Testcase ewaldgpu.tcl running on 01 nodes: -
-------------------------------------------
More than one GPU detected, please note Espresso uses device 0 by default regardless of usage or capability
Note that the GPU to be used can be modified using cuda setdevice
+++ Running Original ewaldgpu testcase +++
maximal force deviation in x 1.907348637253392e-5 for particle 1081, in y 1.430511474609375e-5 for particle 1062, in z 1.7166137691759786e-5 for particle 602
energy deviation 0.002441406253637979
{coulomb 1.0 ewaldgpu 11.288055777549744 8 8 8 0.2998850205540657 0.0 }
OK
+++ Running Parameter changes +++
{coulomb 1.0 ewaldgpu 12.0 9 9 9 0.5 0.0 }
OK
+++ Running Tuning parameters +++
maximal force deviation in x 0.00037332946384793786 for particle 113, in y 0.00035600936335811184 for particle 875, in z 0.0003741164984205625 for particle 558
energy deviation 0.0010901837340497877
force of particle 113: -45.34863638075456 87.57863229273545 -27.509470734032764 != -45.34900971021841 87.57863484972711 -27.509516884638725
force of particle 875: -62.71485525680144 -72.79932684322375 25.026273862924185 != -62.714751365868366 -72.7989708338604 25.026255052757243
force of particle 558: 61.974255918924264 43.252945440212955 -43.28203409750375 != 61.97410417717889 43.25293297576592 -43.28240821400217
error too large on Tuning parameters
```