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_15.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 = 15 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: 15 1500 main_MD> Size of nv and nvoiz: 15 1500 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 = 15 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> -0.15711670872123543 -6.8155268150719900E-002 -0.22993350917927036 initial drift of cluster / NP1 for coalescence init> 0.38034644521464733 0.40417608809027800 0.25939344454281876 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8157064229314022E-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) -0.79364 1.96902 -0.73975 force_rgl> df(natom) -2.47180 0.37471 1.35895 preparo> THERMALIZATION PROCESS AT 286.91828939617187 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -34.035664216912444 0.99566016967564841 -35.031324386588089 3.9962439957835847E-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) -1.77252 -1.51713 -1.42675 force_rgl> df(natom) 1.94355 1.47668 1.81112 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -34.0360555 -34.7643089 0.7282534 -34.0359202 1.6793 391.2051 10.0000 -34.0356829 -34.5970362 0.5613533 -34.0358662 1.6793 388.9251 15.0000 -34.0365115 -34.9315304 0.8950188 -34.0358779 1.6793 384.0527 20.0000 -34.0361508 -34.9098314 0.8736806 -34.0359323 1.6793 385.1900 25.0000 -34.0356768 -34.6716010 0.6359242 -34.0359337 1.6793 385.6719 30.0000 -34.0369937 -34.8672148 0.8302211 -34.0359480 1.6793 380.5858 35.0000 -34.0361372 -34.7611664 0.7250292 -34.0359460 1.6793 395.8878 40.0000 -34.0356078 -34.7682424 0.7326346 -34.0359465 1.6793 390.2778 45.0000 -34.0366916 -34.8707684 0.8340768 -34.0359215 1.6793 388.9743 50.0000 -34.0362136 -34.8904198 0.8542061 -34.0359312 1.6793 380.4396 55.0000 -35.4954140 -35.4954141 0.0000001 -35.4722412 1.4432 3.4450 60.0000 -35.4954142 -35.4954142 0.0000000 -35.4954142 1.4394 0.0000 60.000000000000000 QUENCHING END FOR TPAR