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_86.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 = 86 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: 86 8600 main_MD> Size of nv and nvoiz: 86 8600 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 = 86 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> 2.2395710850648540E-002 -2.5227360517281607E-002 6.9010216625645798E-002 initial drift of cluster / NP1 for coalescence init> 0.27609489873554832 0.31796802697289084 0.30884057140724808 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7099219820287007E-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) -0.10495 -6.09354 3.69461 force_rgl> df(natom) -12.71562 -0.86031 6.05787 preparo> THERMALIZATION PROCESS AT 1187.4312366219006 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -187.97142313851350 12.829955031509243 -200.80137817002276 7.1000543881622380E-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) 1.14221 0.27550 0.10538 force_rgl> df(natom) -0.60857 -0.81023 0.10508 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -187.9785964 -200.7399712 12.7613747 -187.9815375 3.3730 1258.8100 10.0000 -187.9866762 -203.1744012 15.1877250 -187.9811876 3.3731 1244.2557 15.0000 -187.9803728 -201.8898517 13.9094789 -187.9819782 3.3730 1268.0396 20.0000 -187.9873241 -204.8382525 16.8509283 -187.9816573 3.3730 1257.7435 25.0000 -187.9815108 -203.4101476 15.4286367 -187.9817169 3.3730 1275.5153 30.0000 -187.9861524 -202.8176121 14.8314597 -187.9822022 3.3730 1275.0097 35.0000 -187.9840150 -202.5962720 14.6122570 -187.9822423 3.3730 1280.1224 40.0000 -187.9854563 -203.6800986 15.6946424 -187.9820571 3.3730 1297.5023 45.0000 -187.9791409 -200.7457096 12.7665687 -187.9814202 3.3730 1228.4531 50.0000 -187.9795674 -202.4553223 14.4757549 -187.9814631 3.3730 1250.8623 55.0000 -222.4538828 -222.4569934 0.0031106 -220.4003540 1.7091 25.1469 60.0000 -222.6777660 -222.6787173 0.0009513 -222.5460500 1.5990 0.3876 65.0000 -222.7091105 -222.7093056 0.0001951 -222.6983361 1.5912 0.0439 70.0000 -222.7271560 -222.7281061 0.0009501 -222.7152968 1.5903 0.0275 75.0000 -223.2632043 -223.2648287 0.0016244 -222.9986240 1.5758 0.9550 80.0000 -223.2928165 -223.2935647 0.0007482 -223.2839278 1.5611 0.0437 85.0000 -223.3060661 -223.3060741 0.0000080 -223.3021850 1.5602 0.0217 90.0000 -223.3061816 -223.3061816 0.0000000 -223.3061649 1.5600 0.0002 95.0000 -223.3061818 -223.3061818 0.0000000 -223.3061817 1.5600 0.0000 95.000000000000000 QUENCHING END FOR TPAR