4e4k_rep2_md13

Title:	4e4k_rep2_md13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480329
Program:	Amber 24
Author:	Curti, Mariano
Formula:	C797H1136N196O234Zn4
Calculation type:	Molecular Dynamics (NPT) T=Langevin P=Monte Carlo

SETTINGS

Parameter	Value
dt	0.00200
nstlim	20000000
ellapsed time (ps)	40000

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 = 85.4610232500227
b = 85.4610232500398
c = 85.46102325002703
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


85.46102325	0.00000000	0.00000000
-28.48700545	80.57342624	0.00000000
-28.48700545	-40.28670824	69.77863681

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	300.11
Pressure (bar)	0.0

Timing

Environment
CUDA_VISIBLE_DEVICES	0
CUDA Capable Devices Detected	1
CUDA Device ID in use	0
CUDA Device Name	NVIDIA H100 PCIe
CUDA Device Global Mem Size	81109 MB
CUDA Device Num Multiprocessors	114
CUDA Device Core Freq	1.75 GHz

Timing
Start	2025-11-01 13:57:40
Cpu time	8453.86 s
Wall time	8482 s
ns per day	407.49
Seconds per ns	212.03

Report data

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