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_88.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 = 88 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: 88 8800 main_MD> Size of nv and nvoiz: 88 8800 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 = 88 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> 0.10099554254463718 -4.1120439664509754E-002 -0.12405606130834715 initial drift of cluster / NP1 for coalescence init> 0.33224209727611415 0.35402694328575640 0.33625495023532842 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7836808691988246E-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) -0.98129 -0.78255 -0.07893 force_rgl> df(natom) 0.98212 -0.83202 0.24045 preparo> THERMALIZATION PROCESS AT 276.14685536013098 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -224.54069825505070 3.1237862621458370 -227.66448451719654 3.7311744892214285E-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) -0.49201 -0.22723 0.31570 force_rgl> df(natom) 1.19947 2.46328 3.60244 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -224.5406682 -228.1271136 3.5864454 -224.5403096 1.7721 293.1024 10.0000 -224.5406092 -227.7737238 3.2331146 -224.5403000 1.7721 294.6092 15.0000 -224.5399570 -227.7667720 3.2268150 -224.5403855 1.7721 295.0045 20.0000 -224.5404340 -227.9805148 3.4400807 -224.5404225 1.7721 294.7726 25.0000 -224.5399563 -228.0819407 3.5419845 -224.5403474 1.7721 292.6607 30.0000 -224.5406817 -228.0593282 3.5186465 -224.5404228 1.7721 294.6572 35.0000 -224.5389948 -227.7307671 3.1917723 -224.5403211 1.7721 294.3820 40.0000 -224.5407706 -228.0120713 3.4713007 -224.5404295 1.7721 295.1138 45.0000 -224.5395340 -227.7031700 3.1636360 -224.5404057 1.7721 295.0570 50.0000 -224.5389783 -227.6393195 3.1003411 -224.5404412 1.7721 295.1033 55.0000 -231.3756648 -231.3756648 0.0000000 -231.2948622 1.4307 3.3153 60.0000 -231.3756648 -231.3756648 0.0000000 -231.3756648 1.4266 0.0000 60.000000000000000 QUENCHING END FOR TPAR