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_32.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 = 32 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: 32 3200 main_MD> Size of nv and nvoiz: 32 3200 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 = 32 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> 3.3648867877424493E-002 -0.15797721574198675 -0.12869104371574025 initial drift of cluster / NP1 for coalescence init> 0.33027616418869510 0.35185685313988624 0.33342475690540035 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9797122564575152E-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) -0.10501 -0.88996 -2.11416 force_rgl> df(natom) -3.13344 1.63828 0.68604 preparo> THERMALIZATION PROCESS AT 338.41181286430145 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -76.271835121739656 1.7475994560389321 -78.019434577778583 3.9891156781832822E-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) 1.16384 1.53065 1.08632 force_rgl> df(natom) -0.53542 -0.67466 -1.60468 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -76.2689197 -77.9571911 1.6882714 -76.2691982 1.7988 401.6092 10.0000 -76.2695109 -78.2245126 1.9550018 -76.2692257 1.7988 411.6461 15.0000 -76.2699504 -78.4238847 2.1539343 -76.2692119 1.7988 406.2647 20.0000 -76.2694809 -77.9420857 1.6726049 -76.2691339 1.7988 406.8054 25.0000 -76.2697170 -77.8999538 1.6302368 -76.2691488 1.7988 406.4494 30.0000 -76.2689575 -77.8587673 1.5898098 -76.2689641 1.7988 387.6824 35.0000 -76.2694506 -77.9987589 1.7293083 -76.2691019 1.7988 404.7679 40.0000 -76.2696805 -78.0182269 1.7485464 -76.2691223 1.7988 405.0800 45.0000 -76.2680031 -77.9700029 1.7019998 -76.2689758 1.7988 377.5418 50.0000 -76.2691995 -77.9028130 1.6336135 -76.2690692 1.7988 396.4938 55.0000 -79.8732247 -79.8732366 0.0000118 -79.7799894 1.4505 5.7956 60.0000 -79.8732984 -79.8732984 0.0000000 -79.8732901 1.4412 0.0002 65.0000 -79.8732984 -79.8732984 0.0000000 -79.8732984 1.4412 0.0000 65.000000000000000 QUENCHING END FOR TPAR