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_20.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 = 20 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: 20 2000 main_MD> Size of nv and nvoiz: 20 2000 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 = 20 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> -8.4707561651332239E-002 -6.9838645691457660E-002 8.3457377505922643E-003 initial drift of cluster / NP1 for coalescence init> 0.37453726065292298 0.38197812476859372 0.28842550939081724 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6059289320911239E-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) 0.32898 -0.32964 -2.57482 force_rgl> df(natom) 1.11589 4.00158 -0.13420 preparo> THERMALIZATION PROCESS AT 1127.7274601755842 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -42.571522961188201 2.9478577715834757 -45.519380732771680 5.0976741594688062E-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) 2.22253 11.55722 4.06776 force_rgl> df(natom) 0.22865 1.42109 0.22232 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -42.5699364 -45.6223097 3.0523733 -42.5706618 2.2298 1045.1355 10.0000 -42.5712321 -45.3371423 2.7659102 -42.5707437 2.2298 1065.5030 15.0000 -42.5712649 -45.4903004 2.9190355 -42.5707870 2.2298 1051.0344 20.0000 -42.5725588 -45.0973607 2.5248019 -42.5706841 2.2298 1047.0783 25.0000 -42.5700724 -45.0999693 2.5298969 -42.5708572 2.2298 1089.6983 30.0000 -42.5710841 -45.2268351 2.6557509 -42.5708735 2.2298 1053.6860 35.0000 -42.5705021 -45.4005304 2.8300283 -42.5708023 2.2298 1057.2439 40.0000 -42.5722188 -46.1746933 3.6024745 -42.5706900 2.2298 1034.1878 45.0000 -42.5716052 -45.4470400 2.8754347 -42.5709869 2.2298 1084.6786 50.0000 -42.5727110 -44.9002839 2.3275728 -42.5705716 2.2298 1018.3021 55.0000 -47.8082623 -47.8093550 0.0010927 -47.6181733 1.5448 15.2796 60.0000 -47.9230760 -47.9231717 0.0000957 -47.8900794 1.5078 0.8996 65.0000 -48.1459419 -48.1459420 0.0000001 -48.0155978 1.4908 1.7635 70.0000 -48.1459422 -48.1459422 0.0000000 -48.1459422 1.4731 0.0000 70.000000000000000 QUENCHING END FOR TPAR