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_39.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 = 39 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: 39 3900 main_MD> Size of nv and nvoiz: 39 3900 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 = 39 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> -3.0431504256138161E-002 -0.12560712356521739 -0.14144417358503311 initial drift of cluster / NP1 for coalescence init> 0.36504629840254754 0.35112974018244042 0.31660330501872558 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8934018966124261E-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) 1.38524 0.30335 0.55681 force_rgl> df(natom) 1.04138 0.54292 -2.11264 preparo> THERMALIZATION PROCESS AT 309.53134211767434 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -95.820763554267913 1.7266620081473540 -97.547425562415270 3.6681065767961180E-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) 1.30682 1.32125 1.03219 force_rgl> df(natom) 1.24931 1.27999 1.28184 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -95.8198365 -97.3751751 1.5553386 -95.8190833 1.6722 284.7806 10.0000 -95.8196310 -97.4390207 1.6193897 -95.8190390 1.6722 281.9226 15.0000 -95.8186208 -97.1635667 1.3449458 -95.8190342 1.6722 283.6595 20.0000 -95.8190229 -97.4931230 1.6741000 -95.8190514 1.6722 288.2288 25.0000 -95.8187413 -97.2293243 1.4105830 -95.8190374 1.6722 287.3867 30.0000 -95.8188134 -97.1336830 1.3148696 -95.8190528 1.6722 284.1830 35.0000 -95.8182598 -97.1899705 1.3717107 -95.8190564 1.6722 287.5097 40.0000 -95.8188072 -97.1850626 1.3662554 -95.8191091 1.6722 286.4903 45.0000 -95.8190571 -97.3280745 1.5090174 -95.8190938 1.6722 287.5503 50.0000 -95.8184932 -97.1320434 1.3135502 -95.8190287 1.6722 284.7121 55.0000 -98.5959616 -98.5965672 0.0006056 -98.5452261 1.4352 3.1191 60.0000 -98.6577260 -98.6577261 0.0000001 -98.6420162 1.4267 0.2327 65.0000 -98.6577277 -98.6577277 0.0000000 -98.6577272 1.4254 0.0000 65.000000000000000 QUENCHING END FOR TPAR