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_31.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 = 31 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: 31 3100 main_MD> Size of nv and nvoiz: 31 3100 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 = 31 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> 2.7594715638850135E-002 -0.15692738511420259 -0.14627581754675661 initial drift of cluster / NP1 for coalescence init> 0.33975734570274285 0.36317180558980972 0.33428521756291341 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8627126377858338E-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) 1.51149 0.49639 1.61469 force_rgl> df(natom) -1.83063 -0.09932 -0.41674 preparo> THERMALIZATION PROCESS AT 302.03921919868844 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -73.829111138921178 2.1356683720486616 -75.964779510969834 3.9612804148256195E-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) -0.73942 0.45260 -0.14327 force_rgl> df(natom) -0.79453 -1.49026 -1.50471 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -73.8276125 -75.5951609 1.7675484 -73.8267627 1.7858 413.3977 10.0000 -73.8270925 -75.5358151 1.7087226 -73.8266933 1.7859 414.8697 15.0000 -73.8257899 -75.1601689 1.3343789 -73.8266320 1.7859 417.3961 20.0000 -73.8263183 -75.4034395 1.5771212 -73.8266109 1.7859 413.0362 25.0000 -73.8266126 -75.5162009 1.6895883 -73.8266761 1.7859 415.4336 30.0000 -73.8256354 -75.4399089 1.6142735 -73.8266792 1.7859 417.9862 35.0000 -73.8272870 -75.3752411 1.5479542 -73.8266862 1.7859 412.4695 40.0000 -73.8270199 -75.4761436 1.6491237 -73.8267164 1.7859 403.6226 45.0000 -73.8272182 -75.6073177 1.7800995 -73.8267028 1.7859 411.4008 50.0000 -73.8265454 -75.3483864 1.5218410 -73.8266721 1.7859 406.4666 55.0000 -77.1704446 -77.1704564 0.0000118 -77.1119442 1.4529 4.9639 60.0000 -77.1705597 -77.1705599 0.0000001 -77.1705378 1.4470 0.0005 65.0000 -77.1705617 -77.1705617 0.0000000 -77.1705611 1.4470 0.0000 65.000000000000000 QUENCHING END FOR TPAR