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_96.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 = 96 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: 96 9600 main_MD> Size of nv and nvoiz: 96 9600 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 = 96 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> 3.5382370767391556E-002 -1.8017085235728796E-002 6.4190723181854523E-002 initial drift of cluster / NP1 for coalescence init> 0.30261932778062495 0.31662238242711888 0.29410707947303988 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8873039680639251E-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) 1.82119 -0.83083 -0.48426 force_rgl> df(natom) 0.17196 -1.10542 -1.54565 preparo> THERMALIZATION PROCESS AT 306.24933075279694 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -244.49142274019215 4.7491895640270441 -249.24061230421918 3.8767609827535665E-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) 0.88443 0.53625 0.58492 force_rgl> df(natom) 1.27636 -0.19821 0.63791 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -244.4933026 -248.8767852 4.3834826 -244.4919303 1.8462 347.4140 10.0000 -244.4913046 -248.7954609 4.3041563 -244.4920299 1.8462 347.2916 15.0000 -244.4927823 -248.7955632 4.3027809 -244.4919796 1.8462 347.4083 20.0000 -244.4909394 -248.6869801 4.1960408 -244.4921576 1.8462 348.1003 25.0000 -244.4906816 -248.4824400 3.9917584 -244.4919179 1.8462 347.3482 30.0000 -244.4922413 -248.9167558 4.4245146 -244.4920711 1.8462 347.6447 35.0000 -244.4911353 -248.4499594 3.9588241 -244.4919411 1.8462 346.7753 40.0000 -244.4914129 -248.9717097 4.4802968 -244.4919966 1.8462 347.6632 45.0000 -244.4914574 -248.7354275 4.2439701 -244.4919996 1.8462 346.1854 50.0000 -244.4925711 -249.0805310 4.5879599 -244.4920981 1.8462 347.9207 55.0000 -253.4210205 -253.4210205 0.0000000 -253.3217275 1.4251 3.7134 60.0000 -253.4210205 -253.4210205 0.0000000 -253.4210205 1.4204 0.0000 60.000000000000000 QUENCHING END FOR TPAR