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_55.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 = 55 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: 55 5500 main_MD> Size of nv and nvoiz: 55 5500 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 = 55 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> 0.17360185607051037 7.6367816392796842E-002 -0.10302275578301499 initial drift of cluster / NP1 for coalescence init> 0.32436222945668236 0.32810190917016085 0.28141299377379403 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9414959530993337E-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) 1.34003 1.06114 -0.34830 force_rgl> df(natom) 0.01066 -1.15709 -1.82657 preparo> THERMALIZATION PROCESS AT 326.32603816849809 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -137.47572119126724 2.7939264739070331 -140.26964766517426 3.6707649905031841E-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) -0.32558 -0.03636 0.04572 force_rgl> df(natom) 1.25150 1.10395 1.01797 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -137.4740239 -139.7691770 2.2951531 -137.4750810 1.7131 343.7248 10.0000 -137.4754618 -139.9691040 2.4936422 -137.4750487 1.7131 343.6395 15.0000 -137.4744496 -139.9209531 2.4465035 -137.4750181 1.7131 343.6762 20.0000 -137.4752961 -140.0908797 2.6155835 -137.4751531 1.7130 345.5145 25.0000 -137.4750951 -139.9626155 2.4875205 -137.4750930 1.7131 343.7438 30.0000 -137.4747271 -139.9532436 2.4785165 -137.4750302 1.7131 343.8428 35.0000 -137.4757535 -140.2179095 2.7421561 -137.4750537 1.7131 343.7416 40.0000 -137.4759152 -140.1066033 2.6306881 -137.4751334 1.7130 344.2828 45.0000 -137.4754538 -140.0303961 2.5549424 -137.4751047 1.7130 343.9076 50.0000 -137.4745750 -140.0396092 2.5650342 -137.4750085 1.7131 342.6885 55.0000 -142.3655715 -142.3655715 0.0000000 -142.3121738 1.3786 3.6677 60.0000 -142.3655715 -142.3655715 0.0000000 -142.3655715 1.3749 0.0000 60.000000000000000 QUENCHING END FOR TPAR