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_62.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 = 62 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: 62 6200 main_MD> Size of nv and nvoiz: 62 6200 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 = 62 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> 3.6477352250954935E-002 -2.7991440506630324E-002 2.4722844997053895E-002 initial drift of cluster / NP1 for coalescence init> 0.28192626068686477 0.28963204184844782 0.29061187302164043 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.9243329092680307E-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) -0.74691 2.00351 -2.88630 force_rgl> df(natom) -2.54488 1.14748 -1.30939 preparo> THERMALIZATION PROCESS AT 1332.9615559426197 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -129.90610781651424 10.799114297093031 -140.70522211360728 7.2364600877254258E-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) 0.31030 3.51513 5.37136 force_rgl> df(natom) -0.25535 1.45331 3.01210 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -129.9007617 -141.0085105 11.1077488 -129.9117058 3.3826 1406.4917 10.0000 -129.9127339 -141.6887719 11.7760379 -129.9121204 3.3826 1429.8290 15.0000 -129.9112679 -140.9470824 11.0358145 -129.9122697 3.3826 1449.8844 20.0000 -129.9110828 -142.5166698 12.6055871 -129.9122505 3.3826 1455.7894 25.0000 -129.9093045 -140.2350278 10.3257232 -129.9121508 3.3826 1430.9237 30.0000 -129.9112613 -140.1187521 10.2074908 -129.9120367 3.3826 1397.6267 35.0000 -129.9187800 -142.5565558 12.6377758 -129.9123159 3.3826 1416.3252 40.0000 -129.9087930 -139.7846785 9.8758855 -129.9121694 3.3826 1444.5907 45.0000 -129.9138661 -141.0173663 11.1035002 -129.9126297 3.3826 1399.8122 50.0000 -129.9128967 -140.5166715 10.6037748 -129.9127188 3.3825 1454.9116 55.0000 -158.2000640 -158.2175232 0.0174592 -156.5973334 1.6791 29.0063 60.0000 -158.5175078 -158.5187066 0.0011988 -158.4205073 1.5627 0.6111 65.0000 -158.6502430 -158.6526505 0.0024074 -158.5633979 1.5536 0.3013 70.0000 -158.6986969 -158.6997770 0.0010801 -158.6713367 1.5467 0.0973 75.0000 -158.8400002 -158.8592717 0.0192714 -158.7704340 1.5404 0.3472 80.0000 -158.9782876 -158.9783218 0.0000341 -158.9655985 1.5279 0.3075 85.0000 -158.9829780 -158.9831771 0.0001991 -158.9796099 1.5270 0.0113 90.0000 -159.0126842 -159.0130309 0.0003468 -159.0012746 1.5256 0.0671 95.0000 -159.0204814 -159.0210374 0.0005560 -159.0159080 1.5247 0.0193 100.0000 -159.2264057 -159.2265264 0.0001207 -159.1416029 1.5167 0.4461 105.0000 -159.2281895 -159.2281899 0.0000004 -159.2278452 1.5112 0.0032 110.0000 -159.2282007 -159.2282007 0.0000000 -159.2281983 1.5111 0.0000 115.0000 -159.2282008 -159.2282008 0.0000000 -159.2282008 1.5111 0.0000 115.00000000000000 QUENCHING END FOR TPAR