Classical_MD_simulation

Title:	Classical_MD_simulation
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486091
Program:	GROMACS 2018.8
Author:	Pollet, Rodolphe
Calculation type:	Molecular Dynamics (NVT) t=Nose-Hoover

SETTINGS

Parameter	Value
tinit	0
dt	0.002
nsteps	2500000

Parameter

Value

tc-groups
tau-t

system	;	Define	groups	to	be	affected	by	thermostat
2.5	;	Define	temperature	coupling	time

tau-p

2

rvdw

0.875

rcoulomb

0.875

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 18.014
b = 18.014
c = 18.014
α = 90.0
β = 90.0
γ = 90.0

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Energies

Thermodynamic conditions
Temperature	2.99931e+02
Pressure (bar)
Pres. DC (bar)

Timing

Environment
Number of GPU processors
Number of ranks

		Giga-cycles
Computing	Wall time (s)	Sum	Percent
Domain decomp.	69.323	3485.680	7.9
DD comm. load	1.393	70.062	0.2
DD comm. bounds	2.997	150.687	0.3
Neighbor search	29.990	1507.930	3.4
Comm. coord.	50.049	2516.542	5.7
Force	118.308	5948.769	13.4
Wait + Comm. F	47.688	2397.838	5.4
PME mesh	359.612	18081.936	40.8
NB X/F buffer ops.	27.545	1385.010	3.1
Write traj.	0.125	6.302	0.0
Update	52.403	2634.924	5.9
Constraints	94.587	4755.992	10.7
Comm. energies	18.758	943.182	2.1
Rest	9.155	460.322	1.0
TOTAL	881.932	44345.177	100.0

Timing
Start	2025-07-08T11:34:37.000
End	2025-07-08T11:49:19.000
Cpu	21166.370 s
Wall time	881.932 s
Total time	(ns/day) (hour/ns)

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