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_67.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 = 67 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: 67 6700 main_MD> Size of nv and nvoiz: 67 6700 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 = 67 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> 2.2983290394468142E-002 -2.1669489716356318E-002 4.0047080876039108E-002 initial drift of cluster / NP1 for coalescence init> 0.28209416874300164 0.31145615979409119 0.30661519399111348 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7346963606892220E-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) 1.37395 0.23233 0.55653 force_rgl> df(natom) 2.90303 -5.13450 -3.27677 preparo> THERMALIZATION PROCESS AT 1205.7011056072956 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -150.69105976989755 7.7185259968294249 -158.40958576672696 6.1106867872703159E-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) -0.89178 -5.77618 -3.40609 force_rgl> df(natom) 0.42921 -1.96088 -3.26388 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -150.6867341 -159.2590481 8.5723140 -150.6916541 2.8466 993.1497 10.0000 -150.6896729 -158.5678260 7.8781532 -150.6918347 2.8466 997.0154 15.0000 -150.6903841 -158.4337452 7.7433611 -150.6917238 2.8466 1016.0345 20.0000 -150.6924018 -160.4899532 9.7975513 -150.6918271 2.8466 992.6786 25.0000 -150.6952085 -160.0997965 9.4045881 -150.6918830 2.8466 1023.3110 30.0000 -150.6962001 -160.5120300 9.8158299 -150.6919822 2.8466 1036.4044 35.0000 -150.6908200 -158.2080067 7.5171867 -150.6916350 2.8466 985.8444 40.0000 -150.6969248 -161.1632501 10.4663253 -150.6917831 2.8466 1001.9869 45.0000 -150.6962231 -160.7407031 10.0444800 -150.6920291 2.8466 1035.0877 50.0000 -150.6946169 -160.2853585 9.5907416 -150.6916811 2.8466 1008.7988 55.0000 -171.3573078 -171.3906487 0.0333409 -170.3571412 1.6545 16.7902 60.0000 -171.8384348 -171.8443057 0.0058709 -171.7691162 1.5689 1.0063 65.0000 -172.1529609 -172.1555331 0.0025723 -171.9754133 1.5564 0.5870 70.0000 -172.4341003 -172.4349703 0.0008700 -172.3391737 1.5343 0.6487 75.0000 -172.4630987 -172.4630992 0.0000005 -172.4563923 1.5272 0.0732 80.0000 -172.4631029 -172.4631029 0.0000000 -172.4631025 1.5268 0.0000 80.000000000000000 QUENCHING END FOR TPAR