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_29.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 = 29 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: 29 2900 main_MD> Size of nv and nvoiz: 29 2900 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 = 29 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> 2.9032234213704163E-003 -0.15890239390210081 -0.13381957010768472 initial drift of cluster / NP1 for coalescence init> 0.34658293756780917 0.37824137676217473 0.35039233158849192 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8964435080456206E-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) -3.12051 -1.66090 -0.71580 force_rgl> df(natom) 0.73683 0.81454 -0.37415 preparo> THERMALIZATION PROCESS AT 313.28412567253179 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -69.596266154939656 0.82697594360290871 -70.423242098542559 3.7862052137507314E-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) -0.67313 -1.09075 -0.16397 force_rgl> df(natom) 0.85102 1.11054 1.57229 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -69.5964564 -70.5890342 0.9925778 -69.5968332 1.6901 303.0445 10.0000 -69.5963811 -70.5671234 0.9707423 -69.5968815 1.6901 307.9995 15.0000 -69.5962902 -70.5312045 0.9349142 -69.5968878 1.6901 307.8351 20.0000 -69.5964195 -70.6462573 1.0498377 -69.5968167 1.6901 293.6060 25.0000 -69.5970454 -70.6042824 1.0072371 -69.5967890 1.6901 290.2100 30.0000 -69.5974008 -71.1687254 1.5713246 -69.5967904 1.6901 300.9452 35.0000 -69.5966421 -70.6105237 1.0138816 -69.5969022 1.6901 309.5803 40.0000 -69.5970049 -70.8534064 1.2564015 -69.5968215 1.6901 301.7564 45.0000 -69.5969000 -70.6939684 1.0970683 -69.5968200 1.6901 301.8884 50.0000 -69.5974512 -70.7504925 1.1530413 -69.5968804 1.6901 307.5018 55.0000 -71.9535254 -71.9535268 0.0000013 -71.9081121 1.4452 3.5829 60.0000 -71.9535294 -71.9535294 0.0000000 -71.9535292 1.4404 0.0000 65.0000 -71.9535294 -71.9535294 0.0000000 -71.9535294 1.4404 0.0000 65.000000000000000 QUENCHING END FOR TPAR