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_38.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 = 38 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: 38 3800 main_MD> Size of nv and nvoiz: 38 3800 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 = 38 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> -2.9766800604648244E-002 -5.7574000650024527E-002 -2.8361637663235451E-002 initial drift of cluster / NP1 for coalescence init> 0.32781905224387115 0.31395574840040796 0.28938775539119976 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8346534378327240E-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) -0.06137 -1.40640 -2.70566 force_rgl> df(natom) 0.58200 0.65308 -2.18266 preparo> THERMALIZATION PROCESS AT 292.77137052613068 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -93.159054909811530 1.4401461871036936 -94.599201096915223 3.6763364584528662E-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) -0.61635 -0.76966 -1.72333 force_rgl> df(natom) -1.95590 -2.01706 -2.43393 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -93.1591068 -94.5713987 1.4122920 -93.1587719 1.6758 285.4992 10.0000 -93.1583648 -94.4109550 1.2525902 -93.1588417 1.6758 285.0130 15.0000 -93.1584209 -94.4552352 1.2968143 -93.1588888 1.6758 286.3191 20.0000 -93.1584625 -94.4265539 1.2680914 -93.1588622 1.6758 284.8657 25.0000 -93.1580523 -94.4317433 1.2736911 -93.1587777 1.6758 277.2634 30.0000 -93.1576100 -94.2410577 1.0834477 -93.1587841 1.6758 285.9649 35.0000 -93.1588140 -94.7265623 1.5677483 -93.1588658 1.6758 283.7306 40.0000 -93.1584380 -94.4720106 1.3135726 -93.1587568 1.6758 274.6885 45.0000 -93.1585629 -94.5140264 1.3554635 -93.1588110 1.6758 283.6100 50.0000 -93.1588144 -94.5720840 1.4132696 -93.1588052 1.6758 285.9778 55.0000 -95.8893969 -95.8894071 0.0000102 -95.8494668 1.4377 2.9107 60.0000 -95.8894508 -95.8894508 0.0000000 -95.8894455 1.4342 0.0001 65.0000 -95.8894508 -95.8894508 0.0000000 -95.8894508 1.4342 0.0000 65.000000000000000 QUENCHING END FOR TPAR