SC5OMeB_ScPr_MD

Title:	SC5OMeB_ScPr_MD
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4072
Program:	Amber 20
Author:	Lledó, Agustí
Formula:	C138H123IN6O15
Calculation type:	Molecular Dynamics (NVT) T=Langevin P= No pressure scaling

SETTINGS

Parameter	Value
dt	0.00200
nstlim	250000000
ellapsed time (ps)	500000

Parameter	Value
taup	2.0
temp0	300.00000
ntf	2
ntc	2
igb	0
cut	10.00000
ibelly	0
ntr	0
gamma_ln	1.0
irest	1
ntb	1

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 47.12176772307405
b = 42.65451343760977
c = 40.86639708835101
α = 90.0
β = 90.0
γ = 90.0

Lattice vectors


47.12176772	0.00000000	0.00000000
0.00000000	42.65451344	0.00000000
0.00000000	0.00000000	40.86639709

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	not set
CUDA Capable Devices Detected	2
CUDA Device ID in use	0
CUDA Device Name	NVIDIA GeForce RTX 3090
CUDA Device Global Mem Size	24268 MB
CUDA Device Num Multiprocessors	82
CUDA Device Core Freq	1.70 GHz

Timing
Start	2022-10-20 09:46:16
Cpu time	44441.36 s
Wall time	44433 s
ns per day	972.26
Seconds per ns	88.87

Report data

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