67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_96.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 = 96 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: 96 9600
|
|
main_MD> Size of nv and nvoiz: 96 9600
|
|
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 = 96
|
|
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> 3.5382370767391556E-002 -1.8017085235728796E-002 6.4190723181854523E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.30261932778062495 0.31662238242711888 0.29410707947303988 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8873039680639251E-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) 1.82119 -0.83083 -0.48426
|
|
force_rgl> df(natom) 0.17196 -1.10542 -1.54565
|
|
preparo> THERMALIZATION PROCESS AT 306.24933075279694
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -244.49142274019215 4.7491895640270441 -249.24061230421918 3.8767609827535665E-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) 0.88443 0.53625 0.58492
|
|
force_rgl> df(natom) 1.27636 -0.19821 0.63791
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -244.4933026 -248.8767852 4.3834826 -244.4919303 1.8462 347.4140
|
|
10.0000 -244.4913046 -248.7954609 4.3041563 -244.4920299 1.8462 347.2916
|
|
15.0000 -244.4927823 -248.7955632 4.3027809 -244.4919796 1.8462 347.4083
|
|
20.0000 -244.4909394 -248.6869801 4.1960408 -244.4921576 1.8462 348.1003
|
|
25.0000 -244.4906816 -248.4824400 3.9917584 -244.4919179 1.8462 347.3482
|
|
30.0000 -244.4922413 -248.9167558 4.4245146 -244.4920711 1.8462 347.6447
|
|
35.0000 -244.4911353 -248.4499594 3.9588241 -244.4919411 1.8462 346.7753
|
|
40.0000 -244.4914129 -248.9717097 4.4802968 -244.4919966 1.8462 347.6632
|
|
45.0000 -244.4914574 -248.7354275 4.2439701 -244.4919996 1.8462 346.1854
|
|
50.0000 -244.4925711 -249.0805310 4.5879599 -244.4920981 1.8462 347.9207
|
|
55.0000 -253.4210205 -253.4210205 0.0000000 -253.3217275 1.4251 3.7134
|
|
60.0000 -253.4210205 -253.4210205 0.0000000 -253.4210205 1.4204 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -253.42102052323776 1.7027794474338595E-014
|