GENERAL INFO
| Title: | SP1_crystal_md3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/275745 |
| Program: | Amber 18 |
| Author: | Curti, Mariano |
| Formula: | C2200H3598N623O665S8Zn2 |
| Calculation type: | Molecular Dynamics (NPT)
T=Langevin P=Monte Carlo |
SETTINGS
| Parameter | Value |
|---|---|
| dt | 0.00200 |
| nstlim | 50000000 |
| ellapsed time (ps) | 100000 |
| Parameter | Value |
|---|---|
| taup | 1.00000 |
| temp0 | 300.00000 |
| pres0 | 1.00000 |
| ntf | 2 |
| ntc | 2 |
| igb | 0 |
| cut | 10.00000 |
| ibelly | 0 |
| ntr | 0 |
| gamma_ln | 2.0 |
| irest | 1 |
| ntb | 2 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 94.23040634170995 |
| b = 94.23040634171025 |
| c = 94.23040634170866 |
| α = 109.47 |
| β = 109.47 |
| γ = 109.47 |
Lattice vectors
| 94.23040634 | 0.00000000 | 0.00000000 |
| -31.41013291 | 88.84127999 | 0.00000000 |
| -31.41013291 | -44.42063462 | 76.93880848 |
JOB |
Averages
| Thermodynamic conditions | |
|---|---|
| Temperature (K) | 299.87 |
| Pressure (bar) | 0.0 |
Timing
| Environment | |
|---|---|
| CUDA_VISIBLE_DEVICES | 0 |
| CUDA Capable Devices Detected | 1 |
| CUDA Device ID in use | 0 |
| CUDA Device Name | Tesla V100-PCIE-16GB |
| CUDA Device Global Mem Size | 16160 MB |
| CUDA Device Num Multiprocessors | 80 |
| CUDA Device Core Freq | 1.38 GHz |
| Timing | |
|---|---|
| Start | 2021-11-05 22:18:44 |
| Cpu time | 41217.63 s |
| Wall time | 41324 s |
| ns per day | 209.09 |
| Seconds per ns | 413.23 |
Report data
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