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_46.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 = 46 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: 46 4600 main_MD> Size of nv and nvoiz: 46 4600 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 = 46 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> 0.15152291689737907 2.6329526317456272E-002 -0.12515507308667612 initial drift of cluster / NP1 for coalescence init> 0.33869436449126555 0.31223847428457541 0.28103612131110894 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8719722439997878E-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) -2.06860 0.39757 0.06227 force_rgl> df(natom) 2.15613 2.05704 -2.87812 preparo> THERMALIZATION PROCESS AT 305.51092089766718 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -114.16102714908268 1.6545903428303674 -115.81561749191306 3.6430599237777272E-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) 0.18138 1.25635 2.08299 force_rgl> df(natom) 0.07826 1.50459 2.35083 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -114.1613457 -115.9646480 1.8033023 -114.1613818 1.6777 277.9235 10.0000 -114.1614911 -115.8130315 1.6515403 -114.1613274 1.6777 273.8609 15.0000 -114.1610070 -115.6697829 1.5087759 -114.1612828 1.6777 273.6115 20.0000 -114.1619434 -116.0687300 1.9067866 -114.1613349 1.6777 274.4374 25.0000 -114.1614465 -115.7632528 1.6018063 -114.1613131 1.6777 274.6538 30.0000 -114.1610655 -115.7536733 1.5926078 -114.1613343 1.6777 275.5530 35.0000 -114.1611038 -115.6772057 1.5161019 -114.1613708 1.6777 273.4209 40.0000 -114.1622290 -116.1222216 1.9599926 -114.1613926 1.6777 278.4225 45.0000 -114.1614459 -115.8115956 1.6501497 -114.1613139 1.6777 276.1365 50.0000 -114.1610214 -115.7055771 1.5445557 -114.1613632 1.6777 274.9490 55.0000 -117.4016412 -117.4016412 0.0000000 -117.3635687 1.4283 2.9632 60.0000 -117.4016413 -117.4016413 0.0000000 -117.4016413 1.4253 0.0000 60.000000000000000 QUENCHING END FOR TPAR