GENERAL INFO
| Title: | MD_4@CB7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328424 |
| Program: | Amber 22 |
| Author: | Novotny, Jan |
| Formula: | Pt |
| Calculation type: | Molecular Dynamics (NPT)
T=No temperature scaling P=Monte Carlo |
SETTINGS
| Parameter | Value |
|---|---|
| dt | 0.00200 |
| nstlim | 5000000 |
| ellapsed time (ps) | 10000 |
| Parameter | Value |
|---|---|
| taup | 1.00000 |
| temp0 | 300.0 |
| pres0 | 1.00000 |
| ntf | 2 |
| ntc | 2 |
| igb | 0 |
| cut | 8.00000 |
| ibelly | 0 |
| ntr | 0 |
| irest | 1 |
| ntb | 2 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 37.85796306712158 |
| b = 37.8579630671335 |
| c = 37.857963067128836 |
| α = 109.47 |
| β = 109.47 |
| γ = 109.47 |
Lattice vectors
| 37.85796307 | 0.00000000 | 0.00000000 |
| -12.61932000 | 35.69283024 | 0.00000000 |
| -12.61932000 | -17.84641296 | 30.91089896 |
JOB |
Averages
| Thermodynamic conditions | |
|---|---|
| Temperature (K) | 296.17 |
| Pressure (bar) | 0.0 |
Timing
| Environment | |
|---|---|
| CUDA_VISIBLE_DEVICES | GPU-1a6d88b1-402b-7fe2-913b-caba6639de53 |
| CUDA Capable Devices Detected | 1 |
| CUDA Device ID in use | 0 |
| CUDA Device Name | NVIDIA GeForce RTX 2080 Ti |
| CUDA Device Global Mem Size | 11011 MB |
| CUDA Device Num Multiprocessors | 68 |
| CUDA Device Core Freq | 1.54 GHz |
| Timing | |
|---|---|
| Start | 2023-12-12 05:45:45 |
| Cpu time | 1337.25 s |
| Wall time | 1337 s |
| ns per day | 646.51 |
| Seconds per ns | 133.64 |
Report data
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