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_17.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 = 17 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: 17 1700 main_MD> Size of nv and nvoiz: 17 1700 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 = 17 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> -0.11190825939676999 5.4146209933622159E-002 -2.7752229952503756E-002 initial drift of cluster / NP1 for coalescence init> 0.39332678006356536 0.34524832922138982 0.24627268433737615 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8534067712265747E-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) -0.28581 -1.73351 -0.84483 force_rgl> df(natom) 1.97935 -0.38358 -0.20199 preparo> THERMALIZATION PROCESS AT 298.28552142871365 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -39.453633721931709 0.69012705945444441 -40.143760781386156 3.8120401625171222E-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) -0.55778 -0.32876 0.74040 force_rgl> df(natom) 2.14306 0.90107 1.54130 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -39.4535936 -40.0525305 0.5989369 -39.4538793 1.6178 299.3943 10.0000 -39.4538803 -40.1133964 0.6595160 -39.4538755 1.6178 297.9255 15.0000 -39.4535656 -40.0163416 0.5627760 -39.4538012 1.6178 286.7899 20.0000 -39.4534293 -40.0203956 0.5669662 -39.4538671 1.6178 295.8078 25.0000 -39.4540053 -40.1846977 0.7306924 -39.4538383 1.6178 296.4127 30.0000 -39.4537494 -40.1127525 0.6590031 -39.4538441 1.6178 293.7043 35.0000 -39.4540427 -40.1656962 0.7116534 -39.4538830 1.6178 300.2367 40.0000 -39.4535575 -40.0187358 0.5651783 -39.4538682 1.6178 300.9546 45.0000 -39.4535527 -40.0970875 0.6435348 -39.4538358 1.6178 297.3348 50.0000 -39.4542427 -40.0640865 0.6098438 -39.4538237 1.6178 300.5594 55.0000 -40.6149063 -40.6149063 0.0000000 -40.6012022 1.4443 2.6749 60.0000 -40.6149063 -40.6149063 0.0000000 -40.6149063 1.4422 0.0000 60.000000000000000 QUENCHING END FOR TPAR