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_34.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 = 34 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: 34 3400 main_MD> Size of nv and nvoiz: 34 3400 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 = 34 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> -3.8682634987154491E-002 -2.0107581895197183E-002 2.4796677051977203E-002 initial drift of cluster / NP1 for coalescence init> 0.30579982247184850 0.32076016649259592 0.26871608419722987 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9826214604611123E-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) 0.08518 1.22424 0.54137 force_rgl> df(natom) -0.72549 -2.61032 -0.73818 preparo> THERMALIZATION PROCESS AT 341.72218202713748 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -81.524649328216668 2.0319580927580234 -83.556607420974686 3.9421964621023025E-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) 0.36625 1.35569 1.72283 force_rgl> df(natom) 1.43649 1.94015 1.46968 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -81.5235033 -83.2352500 1.7117468 -81.5236202 1.7891 407.1467 10.0000 -81.5245645 -83.6418367 2.1172721 -81.5235667 1.7891 403.9032 15.0000 -81.5236505 -83.2355276 1.7118770 -81.5235310 1.7891 400.2281 20.0000 -81.5231664 -83.2772627 1.7540963 -81.5235076 1.7891 392.5972 25.0000 -81.5232261 -83.2822563 1.7590301 -81.5235106 1.7891 390.2232 30.0000 -81.5235377 -83.3427001 1.8191624 -81.5235024 1.7891 395.2352 35.0000 -81.5235292 -83.1424800 1.6189508 -81.5235674 1.7891 399.7386 40.0000 -81.5235476 -83.4913757 1.9678281 -81.5236093 1.7891 404.8589 45.0000 -81.5235392 -83.3452010 1.8216618 -81.5236082 1.7891 402.6742 50.0000 -81.5232987 -83.0918387 1.5685400 -81.5235792 1.7891 405.9008 55.0000 -85.1651796 -85.1651870 0.0000074 -85.0904784 1.4492 5.2563 60.0000 -85.1655378 -85.1655393 0.0000015 -85.1654185 1.4421 0.0019 65.0000 -85.1655898 -85.1655899 0.0000001 -85.1655693 1.4420 0.0003 70.0000 -85.1656002 -85.1656002 0.0000001 -85.1655962 1.4420 0.0001 75.0000 -85.1656025 -85.1656026 0.0000000 -85.1656017 1.4420 0.0000 80.0000 -85.1656030 -85.1656030 0.0000000 -85.1656028 1.4420 0.0000 80.000000000000000 QUENCHING END FOR TPAR