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_22.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 = 22 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: 22 2200 main_MD> Size of nv and nvoiz: 22 2200 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 = 22 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> -5.3557572274387670E-002 -1.5163501835371174E-002 1.1571842686035051E-002 initial drift of cluster / NP1 for coalescence init> 0.35115291440564217 0.37729687927625960 0.26943913367529954 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8964435080456206E-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) 0.76824 2.56703 -0.66189 force_rgl> df(natom) 0.32368 -0.07318 2.79616 preparo> THERMALIZATION PROCESS AT 311.34681795482749 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -51.531416207207016 1.3603229291796630 -52.891739136386676 3.9004771376349137E-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) 0.35307 0.67515 0.26784 force_rgl> df(natom) 1.55644 2.03018 1.92485 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -51.5303832 -52.7001712 1.1697881 -51.5301627 1.7029 368.8349 10.0000 -51.5302326 -52.6132039 1.0829713 -51.5301911 1.7029 370.2980 15.0000 -51.5299279 -52.5640190 1.0340911 -51.5301833 1.7029 372.0720 20.0000 -51.5301972 -52.6505260 1.1203288 -51.5302069 1.7028 373.2618 25.0000 -51.5296112 -52.4648056 0.9351944 -51.5302153 1.7028 359.6419 30.0000 -51.5305873 -52.6061937 1.0756063 -51.5302478 1.7028 370.8855 35.0000 -51.5296050 -52.4326480 0.9030430 -51.5302081 1.7028 355.2700 40.0000 -51.5302195 -52.5797391 1.0495196 -51.5301507 1.7029 371.4757 45.0000 -51.5297341 -52.4342107 0.9044766 -51.5302533 1.7028 376.7731 50.0000 -51.5301146 -52.4110507 0.8809361 -51.5302056 1.7028 374.3709 55.0000 -53.5088405 -53.5088682 0.0000278 -53.4687489 1.4559 3.9877 60.0000 -53.6588291 -53.6621582 0.0033292 -53.5203527 1.4494 1.2653 65.0000 -53.6686852 -53.6686852 0.0000000 -53.6684274 1.4305 0.0284 70.0000 -53.6686852 -53.6686852 0.0000000 -53.6686852 1.4305 0.0000 70.000000000000000 QUENCHING END FOR TPAR