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_54.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 = 54 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: 54 5400 main_MD> Size of nv and nvoiz: 54 5400 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 = 54 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> 0.16984048123238044 6.1360728812430584E-002 -0.10020604640444264 initial drift of cluster / NP1 for coalescence init> 0.32959080067257346 0.32179117318062672 0.28618798366556220 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) -1.77914 2.83266 -3.15253 force_rgl> df(natom) 0.25601 0.33521 0.17343 preparo> THERMALIZATION PROCESS AT 310.26326631637329 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -134.52756581594264 2.4556968466567586 -136.98326266259940 3.7253317287580940E-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) 1.63379 0.48172 0.44295 force_rgl> df(natom) 1.15549 1.08448 0.84089 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -134.5265308 -136.6076443 2.0811136 -134.5275169 1.7340 356.4072 10.0000 -134.5274770 -136.8771742 2.3496973 -134.5273323 1.7340 355.5158 15.0000 -134.5267125 -136.7925468 2.2658343 -134.5274991 1.7340 357.8396 20.0000 -134.5271989 -136.9810904 2.4538915 -134.5274359 1.7340 356.5326 25.0000 -134.5276318 -137.0183936 2.4907619 -134.5275010 1.7340 358.3553 30.0000 -134.5282094 -136.9364629 2.4082535 -134.5273732 1.7340 356.6528 35.0000 -134.5276358 -137.0168281 2.4891923 -134.5274919 1.7340 355.8253 40.0000 -134.5275131 -136.9819146 2.4544015 -134.5274061 1.7340 357.7475 45.0000 -134.5283470 -137.1204397 2.5920927 -134.5274875 1.7340 356.7288 50.0000 -134.5267879 -136.8052527 2.2784648 -134.5274763 1.7340 356.3511 55.0000 -139.5106644 -139.5106644 0.0000000 -139.4458023 1.3897 4.1582 60.0000 -139.5106644 -139.5106644 0.0000000 -139.5106644 1.3852 0.0000 60.000000000000000 QUENCHING END FOR TPAR