GENERAL INFO

Title: 4e4k_rep1_md21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480312
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 = 85.46319923658353
b = 85.46319923658179
c = 85.46319923659438
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
85.46319924 0.00000000 0.00000000
-28.48773078 80.57547778 0.00000000
-28.48773078 -40.28773401 69.78041349

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 300.08
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 2025-11-02 07:59:01
Cpu time 8432.34 s
Wall time 8463 s
ns per day 408.38
Seconds per ns 211.57

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