GENERAL INFO

Title: SP2_crystal_md1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275873
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 = 89.56459391433137
b = 89.56459391432392
c = 89.56459391433137
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
89.56459391 0.00000000 0.00000000
-29.85486223 84.44230980 0.00000000
-29.85486223 -42.22114979 73.12918839

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 300.10
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-SXM2-16GB
CUDA Device Global Mem Size 16128 MB
CUDA Device Num Multiprocessors 80
CUDA Device Core Freq 1.53 GHz
Timing
Start 2021-11-04 11:25:47
Cpu time 33537.86 s
Wall time 33532 s
ns per day 257.67
Seconds per ns 335.31

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