SP2_crystal_md6

Title:	SP2_crystal_md6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/275868
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 = 89.67004888183982
b = 89.6700488818405
c = 89.67004888185525
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


89.67004888	0.00000000	0.00000000
-29.89001388	84.54173370	0.00000000
-29.89001388	-42.27086173	73.21529202

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	300.00
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	2021-11-07 03:38:56
Cpu time	33949.22 s
Wall time	33939 s
ns per day	254.58
Seconds per ns	339.38

Report data

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