GENERAL INFO

Title: MD_3@CB7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328425
Program: Amber 22
Author: Novotny, Jan
Formula: Pt
Calculation type: Molecular Dynamics (NPT)
T=No temperature scaling P=Monte Carlo

SETTINGS

Parameter Value
dt 0.00200
nstlim 5000000
ellapsed time (ps) 10000
Parameter Value
taup 1.00000
temp0 300.0
pres0 1.00000
ntf 2
ntc 2
igb 0
cut 8.00000
ibelly 0
ntr 0
irest 1
ntb 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 38.1949362525305
b = 38.19493625252967
c = 38.194936252530084
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
38.19493625 0.00000000 0.00000000
-12.73164439 36.01053160 0.00000000
-12.73164439 -18.00526362 31.18603643

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 296.17
Pressure (bar) 0.0

Timing

Environment
CUDA_VISIBLE_DEVICES GPU-232644e8-045e-8f31-f001-61ab96f7c339
CUDA Capable Devices Detected 1
CUDA Device ID in use 0
CUDA Device Name Tesla P100-SXM2-16GB
CUDA Device Global Mem Size 16276 MB
CUDA Device Num Multiprocessors 56
CUDA Device Core Freq 1.48 GHz
Timing
Start 2023-12-22 11:49:54
Cpu time 1434.07 s
Wall time 1435 s
ns per day 602.77
Seconds per ns 143.34

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