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_100.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 = 100 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: 100 10000 main_MD> Size of nv and nvoiz: 100 10000 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 = 100 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> 2.3696709987287078E-002 -1.6427251538731015E-002 4.6208017320091416E-002 initial drift of cluster / NP1 for coalescence init> 0.29899345085030044 0.31712014418969053 0.29576387825954087 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8627126377858338E-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) 0.76190 1.43645 -0.82471 force_rgl> df(natom) 0.77373 0.28847 1.35245 preparo> THERMALIZATION PROCESS AT 300.09401673583358 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -256.37101344141877 3.2343805101747574 -259.60539395159350 3.7658984792446017E-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) 4.14423 3.27410 3.44563 force_rgl> df(natom) -3.50374 -1.52690 -4.30495 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -256.3722238 -260.1468192 3.7745954 -256.3729436 1.7929 302.9188 10.0000 -256.3738257 -260.3939686 4.0201428 -256.3729662 1.7929 304.5023 15.0000 -256.3737712 -260.6214760 4.2477048 -256.3728249 1.7929 303.6316 20.0000 -256.3719671 -260.0253174 3.6533503 -256.3729251 1.7929 304.2180 25.0000 -256.3739645 -260.5115795 4.1376150 -256.3730669 1.7929 304.2427 30.0000 -256.3727200 -260.1105963 3.7378763 -256.3729451 1.7929 303.5729 35.0000 -256.3726838 -260.2053350 3.8326512 -256.3729144 1.7929 303.9800 40.0000 -256.3727106 -260.4216832 4.0489726 -256.3729946 1.7929 304.6265 45.0000 -256.3716179 -260.1144229 3.7428050 -256.3729960 1.7929 303.0932 50.0000 -256.3724536 -260.4092275 4.0367739 -256.3728930 1.7929 302.7689 55.0000 -264.4625739 -264.4625742 0.0000003 -264.3750320 1.4215 3.2571 60.0000 -264.4625760 -264.4625760 0.0000000 -264.4625758 1.4174 0.0000 60.000000000000000 QUENCHING END FOR TPAR