76 lines
5.3 KiB
Plaintext
76 lines
5.3 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_89.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 = 89 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: 89 8900
|
|
main_MD> Size of nv and nvoiz: 89 8900
|
|
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 = 89
|
|
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> 1.6064530188580457E-002 -1.6994396653854830E-002 7.0828706567645200E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.28526495287234938 0.31643194744616632 0.29951867681208244 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.5641289676943233E-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) -2.73090 -4.10905 1.35357
|
|
force_rgl> df(natom) 2.45788 1.75101 1.01248
|
|
preparo> THERMALIZATION PROCESS AT 1094.3047011717172
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -197.72165170862155 13.417803342313846 -211.13945505093540 6.8316027770058555E-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) 0.37890 0.74396 2.51540
|
|
force_rgl> df(natom) 1.39739 1.31708 0.73650
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -197.7187287 -211.0182096 13.2994809 -197.7192059 3.2523 1180.9910
|
|
10.0000 -197.7179132 -212.3341102 14.6161970 -197.7194222 3.2523 1165.1002
|
|
15.0000 -197.7183964 -212.1467376 14.4283412 -197.7194105 3.2523 1189.4232
|
|
20.0000 -197.7206907 -211.9687824 14.2480917 -197.7196573 3.2523 1173.7506
|
|
25.0000 -197.7200909 -211.7169184 13.9968275 -197.7195475 3.2523 1171.8279
|
|
30.0000 -197.7237257 -211.4245822 13.7008565 -197.7195027 3.2523 1188.1527
|
|
35.0000 -197.7186694 -210.9403216 13.2216521 -197.7193229 3.2523 1175.0395
|
|
40.0000 -197.7232854 -211.3995182 13.6762328 -197.7189341 3.2523 1147.0582
|
|
45.0000 -197.7251247 -210.8303207 13.1051960 -197.7195942 3.2523 1195.8149
|
|
50.0000 -197.7189806 -211.8863517 14.1673711 -197.7194940 3.2523 1166.4222
|
|
55.0000 -230.7425908 -230.7526979 0.0101071 -228.5203207 1.7071 21.3599
|
|
60.0000 -231.0071134 -231.0073862 0.0002728 -230.9052745 1.5875 0.3633
|
|
65.0000 -231.0916576 -231.0950415 0.0033839 -231.0301324 1.5812 0.1248
|
|
70.0000 -231.2906692 -231.2948379 0.0041687 -231.2111505 1.5721 0.2836
|
|
75.0000 -231.5157983 -231.5161532 0.0003550 -231.4423637 1.5605 0.2995
|
|
80.0000 -231.6828419 -231.6839217 0.0010799 -231.6031060 1.5525 0.2953
|
|
85.0000 -231.7671944 -231.7672193 0.0000249 -231.7383390 1.5457 0.1267
|
|
90.0000 -231.7678675 -231.7678729 0.0000055 -231.7676169 1.5442 0.0010
|
|
95.0000 -231.7714539 -231.7714612 0.0000073 -231.7697005 1.5441 0.0070
|
|
100.0000 -231.7715466 -231.7715467 0.0000001 -231.7715284 1.5440 0.0001
|
|
105.0000 -231.7715479 -231.7715479 0.0000000 -231.7715476 1.5440 0.0000
|
|
105.00000000000000 QUENCHING END FOR TPAR<TMIN -231.77154785542248 1.3108584168393921E-007
|