GENERAL INFO

Title: 4e4k_rep1_md4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480295
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 = 85.60026317053308
b = 85.60026317054549
c = 85.6002631705486
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
85.60026317 0.00000000 0.00000000
-28.53341875 80.70470289 0.00000000
-28.53341875 -40.35234656 69.89232573

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 300.06
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 2025-10-31 16:30:53
Cpu time 8368.55 s
Wall time 8396 s
ns per day 411.65
Seconds per ns 209.89

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