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_91.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 = 91 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: 91 9100 main_MD> Size of nv and nvoiz: 91 9100 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 = 91 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> 0.15260491260303624 6.7490297339462046E-002 -6.9925280058478881E-002 initial drift of cluster / NP1 for coalescence init> 0.31928471096677952 0.33771567716077744 0.30448126314789620 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8964435080456206E-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) 0.19506 -1.25795 0.00085 force_rgl> df(natom) 0.67882 -3.37325 0.05856 preparo> THERMALIZATION PROCESS AT 311.73306363029650 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -232.90807834765442 2.9705520808836283 -235.87863042853806 3.6979609137287707E-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) 3.67502 2.83044 2.40064 force_rgl> df(natom) 1.02346 1.86236 1.20051 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -232.9083571 -235.9011620 2.9928048 -232.9090623 1.7567 275.5868 10.0000 -232.9095867 -236.1705631 3.2609765 -232.9090997 1.7567 275.7763 15.0000 -232.9084912 -235.8247191 2.9162279 -232.9090843 1.7567 275.7520 20.0000 -232.9084798 -235.9837987 3.0753189 -232.9091324 1.7567 275.5532 25.0000 -232.9104595 -236.3384154 3.4279559 -232.9090998 1.7567 274.8904 30.0000 -232.9084159 -236.1659201 3.2575041 -232.9091484 1.7567 276.1481 35.0000 -232.9081253 -235.7748089 2.8666836 -232.9090994 1.7567 275.1695 40.0000 -232.9087289 -236.0263700 3.1176411 -232.9092436 1.7567 275.6952 45.0000 -232.9089342 -235.8574982 2.9485641 -232.9091730 1.7567 275.2059 50.0000 -232.9105055 -236.5605807 3.6500752 -232.9091420 1.7567 276.4284 55.0000 -239.5402449 -239.5402449 0.0000000 -239.4717115 1.4323 2.7367 60.0000 -239.5402449 -239.5402449 0.0000000 -239.5402449 1.4289 0.0000 60.000000000000000 QUENCHING END FOR TPAR