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_67.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 = 67 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: 67 6700 main_MD> Size of nv and nvoiz: 67 6700 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 = 67 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> 0.16916152877855600 5.7824500943059312E-002 -8.8499796432804562E-002 initial drift of cluster / NP1 for coalescence init> 0.30887377378738817 0.33132648707318030 0.26298125407509748 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8471768148725833E-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) -0.02226 -0.72859 -1.52663 force_rgl> df(natom) 0.20662 -0.97978 1.31567 preparo> THERMALIZATION PROCESS AT 295.44163598248417 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -168.81850242529990 2.4651831128323312 -171.28368553813223 3.7286157723039959E-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) 0.42435 0.61819 1.90942 force_rgl> df(natom) -1.05624 0.28074 -0.81223 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -168.8194974 -171.5545292 2.7350318 -168.8188955 1.7477 292.8603 10.0000 -168.8195645 -171.3869800 2.5674154 -168.8189472 1.7477 295.9517 15.0000 -168.8195614 -171.3129799 2.4934185 -168.8189286 1.7477 294.4823 20.0000 -168.8182392 -171.2625188 2.4442796 -168.8189443 1.7477 295.4979 25.0000 -168.8205522 -171.7657151 2.9451629 -168.8189267 1.7477 294.6428 30.0000 -168.8194865 -171.4468742 2.6273877 -168.8188851 1.7477 294.2219 35.0000 -168.8194674 -171.5433361 2.7238687 -168.8189203 1.7477 294.9202 40.0000 -168.8191301 -171.5123355 2.6932055 -168.8190056 1.7477 294.9134 45.0000 -168.8206248 -171.8303321 3.0097073 -168.8189162 1.7477 294.6161 50.0000 -168.8189220 -171.1776966 2.3587746 -168.8188430 1.7477 292.8442 55.0000 -174.0559774 -174.0560264 0.0000490 -173.9776385 1.4350 3.6066 60.0000 -174.0563709 -174.0563709 0.0000000 -174.0563443 1.4303 0.0009 65.0000 -174.0563709 -174.0563709 0.0000000 -174.0563709 1.4302 0.0000 65.000000000000000 QUENCHING END FOR TPAR