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_22.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 = 22 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: 22 2200 main_MD> Size of nv and nvoiz: 22 2200 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 = 22 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> 6.5757723711105859E-002 -4.2638983947037315E-002 -0.22242057405666446 initial drift of cluster / NP1 for coalescence init> 0.45164823093071454 0.41412981153591721 0.27649762982645804 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9562828838042127E-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) -2.07453 2.52788 -1.49365 force_rgl> df(natom) 1.28212 0.30541 -0.67243 preparo> THERMALIZATION PROCESS AT 332.32068181557713 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -52.268899054829497 0.60510661653970932 -52.874005671369204 3.7048028906297952E-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) 1.92700 0.21580 0.16063 force_rgl> df(natom) 1.72061 1.94971 0.91175 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -52.2697671 -53.1902359 0.9204688 -52.2693664 1.6087 253.9821 10.0000 -52.2694383 -52.8999696 0.6305313 -52.2693650 1.6087 250.9679 15.0000 -52.2689277 -52.8293864 0.5604587 -52.2693490 1.6087 247.6857 20.0000 -52.2694910 -52.9262091 0.6567182 -52.2693593 1.6087 249.3139 25.0000 -52.2695593 -53.0722468 0.8026875 -52.2693668 1.6087 254.2377 30.0000 -52.2694739 -52.9712156 0.7017418 -52.2693673 1.6087 249.9934 35.0000 -52.2694184 -52.8886301 0.6192117 -52.2693026 1.6087 248.6605 40.0000 -52.2690431 -52.9027953 0.6337522 -52.2693527 1.6087 248.6788 45.0000 -52.2690054 -52.9118562 0.6428509 -52.2693549 1.6087 251.2724 50.0000 -52.2693542 -52.9453457 0.6759915 -52.2693368 1.6087 244.5513 55.0000 -53.6254421 -53.6255596 0.0001174 -53.5936858 1.4400 2.7969 60.0000 -53.6292341 -53.6292437 0.0000096 -53.6283027 1.4356 0.0254 65.0000 -53.6335238 -53.6336259 0.0001021 -53.6301855 1.4354 0.0317 70.0000 -53.6349407 -53.6349408 0.0000001 -53.6347236 1.4348 0.0094 75.0000 -53.6349412 -53.6349412 0.0000000 -53.6349411 1.4348 0.0000 75.000000000000000 QUENCHING END FOR TPAR