GENERAL INFO

Title: Holo4_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271329
Program: Amber 18
Author: Curti, Mariano
Formula: C793H1108N192O242Zn4
Calculation type: Molecular Dynamics (NPT)
T=Langevin P=Monte Carlo

SETTINGS

Parameter Value
dt 0.00200
nstlim 50000000
ellapsed time (ps) 100000
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 = 81.75291702891266
b = 81.75291702892186
c = 81.75291702891552
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
81.75291703 0.00000000 0.00000000
-27.25097014 77.07739013 0.00000000
-27.25097014 -38.53869040 66.75098060

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
Task ID Task ID 0 1
CUDA_VISIBLE_DEVICES CUDA_VISIBLE_DEVICES 0,1 0,1
CUDA Capable Devices Detected CUDA Capable Devices Detected 2 2
CUDA Device ID in use CUDA Device ID in use 0 1
CUDA Device Name CUDA Device Name Tesla V100-SXM2-16GB Tesla V100-SXM2-16GB
CUDA Device Global Mem Size CUDA Device Global Mem Size 16128 MB 16128 MB
CUDA Device Num Multiprocessors CUDA Device Num Multiprocessors 80 80
CUDA Device Core Freq CUDA Device Core Freq 1.53 GHz 1.53 GHz
Timing
Start 2021-01-24 11:29:13
Cpu time 21952.52 s
Wall time 21937 s
ns per day 393.89
Seconds per ns 219.35

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