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> 0.16550243492765196 -8.3150254294236652E-003 -0.18136061270137668 initial drift of cluster / NP1 for coalescence init> 0.36605591744002647 0.32396798053290959 0.25376028507286880 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9325694876414013E-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) 1.35416 -0.12095 -0.01671 force_rgl> df(natom) 2.20903 -0.26304 1.35528 preparo> THERMALIZATION PROCESS AT 324.33361376271159 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -96.151607621133579 1.1718207643925109 -97.323428385526086 3.6107807731469818E-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) -0.61755 -1.06294 -1.07378 force_rgl> df(natom) 2.08939 1.22508 1.66984 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -96.1525061 -97.4878462 1.3353401 -96.1522856 1.6432 256.3774 10.0000 -96.1518745 -97.3106066 1.1587321 -96.1522834 1.6432 255.5948 15.0000 -96.1512494 -97.2807958 1.1295464 -96.1522867 1.6432 255.3406 20.0000 -96.1521386 -97.3564272 1.2042886 -96.1523056 1.6432 255.2589 25.0000 -96.1532267 -97.6665682 1.5133414 -96.1523318 1.6432 253.7001 30.0000 -96.1519229 -97.5005849 1.3486620 -96.1523308 1.6432 255.4984 35.0000 -96.1521766 -97.4501310 1.2979543 -96.1523377 1.6432 256.6742 40.0000 -96.1516335 -97.3152007 1.1635672 -96.1523520 1.6432 256.7858 45.0000 -96.1521167 -97.4594243 1.3073076 -96.1522834 1.6432 254.1282 50.0000 -96.1520026 -97.3956462 1.2436437 -96.1523061 1.6432 255.3696 55.0000 -98.7732246 -98.7732246 0.0000000 -98.7423471 1.4180 2.9438 60.0000 -98.7732246 -98.7732246 0.0000000 -98.7732246 1.4153 0.0000 60.000000000000000 QUENCHING END FOR TPAR