68 lines
4.5 KiB
Plaintext
68 lines
4.5 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: quenching
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoQuench_45.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 45 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 50
|
|
main_MD> Size of nv and nvoiz: 45 4500
|
|
main_MD> Size of nv and nvoiz: 45 4500
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 45
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> -2.3556899085195464E-002 -1.5389841792329642E-002 -1.8307564980560187E-003 initial drift of cluster / NP1 for coalescence
|
|
init> 0.31363215629176600 0.31665720142759268 0.29931612213189601 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8627126377858338E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.15082 2.10195 1.74029
|
|
force_rgl> df(natom) -0.92075 0.49068 0.42725
|
|
preparo> THERMALIZATION PROCESS AT 300.33053762301734
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -110.88939978322192 2.2359142804134446 -113.12531406363536 3.7398538252674364E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for quenching
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.86262 2.85203 2.29859
|
|
force_rgl> df(natom) -1.17698 -1.38970 -0.39445
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -110.8874404 -112.6682949 1.7808545 -110.8874812 1.7281 304.1306
|
|
10.0000 -110.8872186 -112.4241647 1.5369461 -110.8874936 1.7281 306.1348
|
|
15.0000 -110.8882029 -112.6969639 1.8087610 -110.8875157 1.7281 308.9278
|
|
20.0000 -110.8875387 -112.6639668 1.7764280 -110.8875274 1.7281 308.2327
|
|
25.0000 -110.8881736 -112.6823295 1.7941558 -110.8876015 1.7280 308.0241
|
|
30.0000 -110.8882867 -112.8873622 1.9990755 -110.8876194 1.7280 309.8191
|
|
35.0000 -110.8871023 -112.7232680 1.8361657 -110.8875130 1.7281 304.7408
|
|
40.0000 -110.8873892 -112.6688391 1.7814499 -110.8875436 1.7281 309.2947
|
|
45.0000 -110.8870734 -112.4108569 1.5237834 -110.8876040 1.7280 307.8126
|
|
50.0000 -110.8869495 -112.6753200 1.7883705 -110.8875080 1.7281 307.0861
|
|
55.0000 -114.5795922 -114.5795944 0.0000023 -114.5096675 1.4418 3.5831
|
|
60.0000 -114.5796065 -114.5796065 0.0000000 -114.5796052 1.4362 0.0000
|
|
65.0000 -114.5796065 -114.5796065 0.0000000 -114.5796065 1.4362 0.0000
|
|
65.000000000000000 QUENCHING END FOR TPAR<TMIN -114.57960651644339 1.0397315648467645E-012
|