Title: | Holo4_11 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271325 |
Program: | Amber 18 |
Author: | Curti, Mariano |
Formula: | C793H1108N192O242Zn4 |
Calculation type: | Molecular Dynamics (NPT)
T=Langevin P=Monte Carlo |
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 |
a = 81.82770859545587 |
b = 81.82770859545221 |
c = 81.82770859545481 |
α = 109.47 |
β = 109.47 |
γ = 109.47 |
81.82770860 | 0.00000000 | 0.00000000 |
-27.27590066 | 77.14790429 | 0.00000000 |
-27.27590066 | -38.57394748 | 66.81204766 |
Thermodynamic conditions | |
---|---|
Temperature (K) | 299.96 |
Pressure (bar) | 0.0 |
Environment | |
---|---|
Task ID Task ID | 0 1 |
CUDA_VISIBLE_DEVICES CUDA_VISIBLE_DEVICES | 0,1 0,1 |
CUDA Capable Devices Detected CUDA Capable Devices Detected | 2 2 |
CUDA Device ID in use CUDA Device ID in use | 0 1 |
CUDA Device Name CUDA Device Name | Tesla V100-SXM2-16GB Tesla V100-SXM2-16GB |
CUDA Device Global Mem Size CUDA Device Global Mem Size | 16128 MB 16128 MB |
CUDA Device Num Multiprocessors CUDA Device Num Multiprocessors | 80 80 |
CUDA Device Core Freq CUDA Device Core Freq | 1.53 GHz 1.53 GHz |
Timing | |
---|---|
Start | 2021-01-25 12:12:58 |
Cpu time | 21851.51 s |
Wall time | 21841 s |
ns per day | 395.64 |
Seconds per ns | 218.38 |