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_88.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 = 88 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: 88 8800 main_MD> Size of nv and nvoiz: 88 8800 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 = 88 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> 2.6136050204701566E-002 -2.6518933448312122E-002 7.2385443682344300E-002 initial drift of cluster / NP1 for coalescence init> 0.27947883919035421 0.31195396972852357 0.30270661282995154 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7454836224892576E-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) 0.30038 -0.64861 1.00680 force_rgl> df(natom) 3.85127 5.22545 -1.92249 preparo> THERMALIZATION PROCESS AT 1212.0089157752145 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -191.59783735442059 17.254546555661843 -208.85238391008244 7.2175614667877714E-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) -2.78101 -0.75773 -1.70879 force_rgl> df(natom) -4.79996 0.17720 -2.83708 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -191.5842370 -206.2091226 14.6248856 -191.5865248 3.4377 1331.0419 10.0000 -191.5850569 -205.4063706 13.8213137 -191.5865673 3.4377 1322.1656 15.0000 -191.5891398 -206.6283279 15.0391881 -191.5862328 3.4378 1305.4590 20.0000 -191.5897940 -208.2441002 16.6543062 -191.5864787 3.4377 1305.8332 25.0000 -191.5810151 -204.9553655 13.3743504 -191.5862694 3.4378 1313.8801 30.0000 -191.5885530 -206.6874377 15.0988847 -191.5867142 3.4377 1332.8356 35.0000 -191.5823020 -205.4464307 13.8641287 -191.5863787 3.4377 1314.7899 40.0000 -191.5818968 -205.3053829 13.7234861 -191.5866734 3.4377 1315.4960 45.0000 -191.5856828 -208.3064472 16.7207645 -191.5862495 3.4378 1358.1861 50.0000 -191.5833263 -207.0002175 15.4168913 -191.5859869 3.4378 1331.2858 55.0000 -226.8418916 -226.8947258 0.0528342 -224.9256273 1.7526 23.8724 60.0000 -227.3167115 -227.3168041 0.0000926 -227.2169535 1.6368 0.6107 65.0000 -227.3186676 -227.3187026 0.0000350 -227.3180620 1.6317 0.0027 70.0000 -227.3211790 -227.3213902 0.0002112 -227.3195737 1.6316 0.0046 75.0000 -227.3272051 -227.3272937 0.0000886 -227.3241559 1.6314 0.0080 80.0000 -227.3512463 -227.3513550 0.0001087 -227.3367330 1.6307 0.0364 85.0000 -227.3534718 -227.3534822 0.0000104 -227.3527970 1.6299 0.0029 90.0000 -227.3539860 -227.3539936 0.0000076 -227.3537533 1.6299 0.0007 95.0000 -227.3543995 -227.3544052 0.0000057 -227.3541930 1.6299 0.0006 100.0000 -227.3548864 -227.3549063 0.0000199 -227.3546180 1.6298 0.0008 105.0000 -227.5019586 -227.5029815 0.0010229 -227.3914987 1.6280 0.2274 110.0000 -227.5274128 -227.5274620 0.0000492 -227.5189537 1.6215 0.0340 115.0000 -227.5281044 -227.5281047 0.0000003 -227.5279721 1.6211 0.0009 120.0000 -227.5281091 -227.5281091 0.0000000 -227.5281081 1.6211 0.0000 120.00000000000000 QUENCHING END FOR TPAR