GENERAL INFO

Title: SP1_crystal_md6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275742
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 = 94.04199671834633
b = 94.04199671833632
c = 94.04199671835018
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
94.04199672 0.00000000 0.00000000
-31.34732971 88.66364569 0.00000000
-31.34732971 -44.33181748 76.78497266

Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates
x y z u v w

JOB |

Averages
Thermodynamic conditions
Temperature (K) 300.06
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 2021-11-07 08:37:59
Cpu time 41150.92 s
Wall time 41256 s
ns per day 209.43
Seconds per ns 412.55

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