GENERAL INFO
| Title: | 4e4k_rep2_md9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480325 |
| Program: | Amber 24 |
| Author: | Curti, Mariano |
| Formula: | C797H1136N196O234Zn4 |
| Calculation type: | Molecular Dynamics (NPT)
T=Langevin P=Monte Carlo |
SETTINGS
| Parameter | Value |
|---|---|
| dt | 0.00200 |
| nstlim | 20000000 |
| ellapsed time (ps) | 40000 |
| 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 = 85.52498544993578 |
| b = 85.52498544994185 |
| c = 85.5249854499402 |
| α = 109.47 |
| β = 109.47 |
| γ = 109.47 |
Lattice vectors
| 85.52498545 | 0.00000000 | 0.00000000 |
| -28.50832618 | 80.63373038 | 0.00000000 |
| -28.50832618 | -40.31686031 | 69.83086173 |
JOB |
Averages
| Thermodynamic conditions | |
|---|---|
| Temperature (K) | 299.99 |
| Pressure (bar) | 0.0 |
Timing
| Environment | |
|---|---|
| CUDA_VISIBLE_DEVICES | 0 |
| CUDA Capable Devices Detected | 1 |
| CUDA Device ID in use | 0 |
| CUDA Device Name | NVIDIA H100 PCIe |
| CUDA Device Global Mem Size | 81109 MB |
| CUDA Device Num Multiprocessors | 114 |
| CUDA Device Core Freq | 1.75 GHz |
| Timing | |
|---|---|
| Start | 2025-11-01 04:31:00 |
| Cpu time | 8472.21 s |
| Wall time | 8502 s |
| ns per day | 406.51 |
| Seconds per ns | 212.54 |
Report data
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