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_42.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 = 42 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: 42 4200 main_MD> Size of nv and nvoiz: 42 4200 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 = 42 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> -1.0991834382414890E-002 -3.8486633909984663E-002 3.3558602743783673E-002 initial drift of cluster / NP1 for coalescence init> 0.31561581980694314 0.29715843147181364 0.29959714068017401 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7285181987076221E-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) -2.27595 1.10107 8.07814 force_rgl> df(natom) 1.41973 1.53795 -2.24408 preparo> THERMALIZATION PROCESS AT 1204.8088439444739 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -87.099879803034398 6.7742293558307116 -93.874109158865110 6.6295515526863422E-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) -1.16704 -1.18171 -2.50054 force_rgl> df(natom) -6.06247 -4.55201 -2.47243 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -87.1021169 -94.0098628 6.9077460 -87.1006614 3.0456 1402.8996 10.0000 -87.1000697 -95.1136255 8.0135558 -87.1010667 3.0456 1425.2386 15.0000 -87.0927879 -94.3356356 7.2428477 -87.1010736 3.0456 1457.8312 20.0000 -87.1000788 -95.0160963 7.9160175 -87.1007106 3.0456 1479.7959 25.0000 -87.1019673 -95.3106749 8.2087076 -87.1009396 3.0456 1401.7022 30.0000 -87.0978373 -92.6535904 5.5557531 -87.1007164 3.0456 1404.1009 35.0000 -87.0980505 -94.5063428 7.4082923 -87.1007963 3.0456 1387.6692 40.0000 -87.1022815 -95.7203347 8.6180531 -87.1007807 3.0456 1447.1033 45.0000 -87.1009611 -95.6093021 8.5083410 -87.1007978 3.0456 1446.9211 50.0000 -87.0980050 -94.1062895 7.0082844 -87.1009528 3.0456 1449.0133 55.0000 -105.5358129 -105.5390769 0.0032640 -104.4300866 1.6114 28.6760 60.0000 -105.5622872 -105.5622883 0.0000011 -105.5596644 1.5179 0.0650 65.0000 -105.5623000 -105.5623000 0.0000000 -105.5622974 1.5177 0.0000 70.0000 -105.5623002 -105.5623002 0.0000000 -105.5623001 1.5177 0.0000 70.000000000000000 QUENCHING END FOR TPAR