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_74.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 = 74 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: 74 7400 main_MD> Size of nv and nvoiz: 74 7400 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 = 74 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> 0.16249733077133946 3.1486726307289777E-002 -7.1928786866686120E-002 initial drift of cluster / NP1 for coalescence init> 0.31580184093729735 0.34569779541739182 0.27900767721332248 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) 0.61583 -1.02870 -1.93239 force_rgl> df(natom) 0.55623 0.40978 2.25957 preparo> THERMALIZATION PROCESS AT 296.32462235599121 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -186.07351299486930 3.6010741977618088 -189.67458719263112 3.8734979066109963E-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) -0.99925 0.10579 -0.15871 force_rgl> df(natom) -0.73782 -0.46562 0.36290 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -186.0727261 -189.6574335 3.5847074 -186.0720015 1.8284 380.7455 10.0000 -186.0711655 -189.6193992 3.5482337 -186.0719785 1.8284 377.7749 15.0000 -186.0714794 -189.4814503 3.4099709 -186.0720227 1.8284 379.0794 20.0000 -186.0720023 -189.6311081 3.5591058 -186.0718932 1.8284 377.3498 25.0000 -186.0739692 -189.9885287 3.9145595 -186.0719890 1.8284 378.9068 30.0000 -186.0708474 -189.4683288 3.3974814 -186.0719760 1.8284 378.8600 35.0000 -186.0712348 -189.5696763 3.4984415 -186.0718614 1.8284 377.5584 40.0000 -186.0720672 -189.7491331 3.6770659 -186.0718937 1.8284 377.9768 45.0000 -186.0716847 -189.7678565 3.6961718 -186.0718722 1.8284 377.7487 50.0000 -186.0714012 -189.3919077 3.3205065 -186.0718944 1.8284 376.4384 55.0000 -193.4018549 -193.4018549 0.0000000 -193.3020081 1.4182 4.3664 60.0000 -193.4018549 -193.4018549 0.0000000 -193.4018549 1.4126 0.0000 60.000000000000000 QUENCHING END FOR TPAR