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_19.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 = 19 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: 19 1900 main_MD> Size of nv and nvoiz: 19 1900 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 = 19 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> -9.3478104217376096E-002 -2.9869504083499226E-002 4.7869940809525169E-002 initial drift of cluster / NP1 for coalescence init> 0.39271129971765256 0.37013159098097898 0.27236254680987981 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5021393872987981E-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) -3.29217 -2.25399 0.72615 force_rgl> df(natom) -3.73842 -0.63409 4.21429 preparo> THERMALIZATION PROCESS AT 1056.5031175721301 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -41.150031625641404 2.2710134002580604 -43.421045025899467 4.8686517487231276E-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) -0.68656 -1.60821 -1.56209 force_rgl> df(natom) -0.95177 -2.90455 -0.28655 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -41.1517454 -43.1594620 2.0077166 -41.1506412 2.0925 815.7188 10.0000 -41.1509428 -43.2261772 2.0752344 -41.1506508 2.0925 829.4201 15.0000 -41.1487479 -42.6627268 1.5139789 -41.1509282 2.0925 815.3091 20.0000 -41.1513122 -43.0529646 1.9016524 -41.1507696 2.0925 805.9293 25.0000 -41.1513432 -42.9764617 1.8251185 -41.1506846 2.0925 762.6567 30.0000 -41.1519928 -43.0980758 1.9460830 -41.1506594 2.0925 787.4847 35.0000 -41.1510359 -42.8965834 1.7455475 -41.1508026 2.0925 798.4191 40.0000 -41.1504458 -42.8420536 1.6916078 -41.1507565 2.0925 799.3144 45.0000 -41.1492959 -42.4685507 1.3192548 -41.1506128 2.0925 791.1213 50.0000 -41.1513559 -43.5162551 2.3648992 -41.1507451 2.0925 796.7320 55.0000 -45.6539169 -45.6539169 0.0000000 -45.5209898 1.4787 11.4402 60.0000 -45.6539170 -45.6539170 0.0000000 -45.6539170 1.4600 0.0000 60.000000000000000 QUENCHING END FOR TPAR