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_64.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 = 64 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: 64 6400 main_MD> Size of nv and nvoiz: 64 6400 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 = 64 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> 0.17022212909137835 3.0981904954082040E-002 -0.10368760997908311 initial drift of cluster / NP1 for coalescence init> 0.32177870744400838 0.32865415578512330 0.26591908822157195 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9295848225589101E-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) 0.39426 -1.07796 0.89233 force_rgl> df(natom) 1.55824 1.87002 -0.42966 preparo> THERMALIZATION PROCESS AT 322.99425128507824 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -159.90193283118785 2.3070070660667259 -162.20893989725457 3.8606080484376339E-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) 1.49116 0.87245 0.27349 force_rgl> df(natom) 0.58001 -2.01691 -1.32452 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -159.9039713 -163.0078319 3.1038606 -159.9031603 1.8061 342.7198 10.0000 -159.9024697 -162.4970337 2.5945639 -159.9032284 1.8060 345.6656 15.0000 -159.9008216 -162.2590886 2.3582669 -159.9033531 1.8060 353.8184 20.0000 -159.9037211 -163.0982196 3.1944985 -159.9032891 1.8060 351.0569 25.0000 -159.9031379 -162.4316441 2.5285062 -159.9034291 1.8060 351.3567 30.0000 -159.9026477 -162.7793970 2.8767493 -159.9033995 1.8060 349.1779 35.0000 -159.9031478 -162.9505658 3.0474181 -159.9034337 1.8060 350.1589 40.0000 -159.9030768 -163.0660521 3.1629753 -159.9032894 1.8060 353.1997 45.0000 -159.9030831 -162.6640343 2.7609512 -159.9034092 1.8060 350.8792 50.0000 -159.9026404 -162.9431426 3.0405022 -159.9034327 1.8060 350.4764 55.0000 -165.9642467 -165.9642467 0.0000000 -165.8939340 1.4316 3.8575 60.0000 -165.9642467 -165.9642467 0.0000000 -165.9642467 1.4272 0.0000 60.000000000000000 QUENCHING END FOR TPAR