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_33.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 = 33 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: 33 3300 main_MD> Size of nv and nvoiz: 33 3300 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 = 33 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> -1.7652015325798059E-002 -2.4067351400447239E-002 3.7609904596338679E-002 initial drift of cluster / NP1 for coalescence init> 0.30002872700529287 0.32994705920364603 0.27127691663604836 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9709588800960725E-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) 0.60153 0.09312 2.26577 force_rgl> df(natom) 1.20310 -1.64529 0.57644 preparo> THERMALIZATION PROCESS AT 337.37931288391223 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -79.797834727172841 1.1321914365862578 -80.930026163759095 3.7751263991297850E-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) -0.68972 -0.32697 0.41916 force_rgl> df(natom) 1.16616 0.54416 -0.46439 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -79.7975160 -81.1964494 1.3989334 -79.7977457 1.7060 309.3862 10.0000 -79.7977346 -81.0578919 1.2601574 -79.7978008 1.7060 312.6242 15.0000 -79.7980490 -81.3055309 1.5074819 -79.7978206 1.7060 318.6640 20.0000 -79.7977042 -81.0005877 1.2028835 -79.7978394 1.7060 307.6737 25.0000 -79.7979299 -81.1842199 1.3862901 -79.7977751 1.7060 312.4471 30.0000 -79.7983813 -81.1782129 1.3798316 -79.7977686 1.7060 309.4707 35.0000 -79.7984909 -81.1375201 1.3390292 -79.7977321 1.7060 306.8734 40.0000 -79.7977659 -81.0288391 1.2310733 -79.7977953 1.7060 313.0245 45.0000 -79.7978676 -81.2020368 1.4041692 -79.7977910 1.7060 315.2095 50.0000 -79.7976581 -80.9122351 1.1145769 -79.7978343 1.7060 303.3147 55.0000 -82.3401026 -82.3401028 0.0000002 -82.2952028 1.4633 3.7478 60.0000 -82.3401037 -82.3401037 0.0000000 -82.3401036 1.4589 0.0000 60.000000000000000 QUENCHING END FOR TPAR