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_37.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 = 37 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: 37 3700 main_MD> Size of nv and nvoiz: 37 3700 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 = 37 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> -4.6009321390768784E-002 -4.3932572014947796E-002 -1.6480509760052203E-002 initial drift of cluster / NP1 for coalescence init> 0.32665388633231351 0.31536967303989261 0.29184492046788002 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6440879728678577E-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) -5.22222 1.95192 -2.37358 force_rgl> df(natom) 0.76663 -0.35676 -2.81500 preparo> THERMALIZATION PROCESS AT 1156.1875347693287 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -80.503678842128650 4.8028101298456702 -85.306488971974318 5.6851267581709095E-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) -4.19603 -3.73526 -3.60680 force_rgl> df(natom) 2.26549 2.46572 4.69513 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -80.5042664 -85.4876627 4.9833964 -80.5041934 2.5798 1047.1017 10.0000 -80.5016519 -85.5044245 5.0027726 -80.5040210 2.5799 1033.4294 15.0000 -80.5042839 -86.1342301 5.6299462 -80.5037244 2.5799 1012.9776 20.0000 -80.5079205 -85.6468975 5.1389770 -80.5039527 2.5799 1014.6687 25.0000 -80.5073085 -84.9677618 4.4604534 -80.5039644 2.5799 1004.6480 30.0000 -80.5118509 -85.9626129 5.4507620 -80.5038472 2.5799 1008.3488 35.0000 -80.5024622 -85.6660785 5.1636163 -80.5039392 2.5799 1056.2151 40.0000 -80.5026612 -85.2085626 4.7059014 -80.5040574 2.5799 1045.3621 45.0000 -80.5028884 -85.7190317 5.2161433 -80.5037982 2.5799 1006.3282 50.0000 -80.5081555 -86.9019002 6.3937447 -80.5037415 2.5799 1008.9682 55.0000 -92.1432780 -92.1535327 0.0102547 -91.5364433 1.5863 14.9212 60.0000 -92.5085171 -92.5092870 0.0007699 -92.4186838 1.5068 1.4163 65.0000 -92.5906746 -92.5906746 0.0000000 -92.5775511 1.4925 0.3704 70.0000 -92.5906747 -92.5906747 0.0000000 -92.5906747 1.4913 0.0000 70.000000000000000 QUENCHING END FOR TPAR