GENERAL INFO

Title: 4e4k_rep1_md25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480316
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 = 85.49735733044092
b = 85.49735733043224
c = 85.49735733044864
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
85.49735733 0.00000000 0.00000000
-28.49911681 80.60768234 0.00000000
-28.49911681 -40.30383629 69.80830346

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 299.95
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 17:24:14
Cpu time 8488.53 s
Wall time 8532 s
ns per day 405.08
Seconds per ns 213.29

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