GENERAL INFO

Title: SP2_crystal_md12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275862
Program: Amber 18
Author: Curti, Mariano
Formula: C2443H3949N659O740S12Zn2
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 = 89.73048944947638
b = 89.73048944947786
c = 89.73048944947982
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
89.73048945 0.00000000 0.00000000
-29.91016074 84.59871761 0.00000000
-29.91016074 -42.29935369 73.26464154

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 300.04
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 2021-11-12 07:35:02
Cpu time 36444.09 s
Wall time 36536 s
ns per day 236.49
Seconds per ns 365.35

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