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_63.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 = 63 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: 63 6300 main_MD> Size of nv and nvoiz: 63 6300 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 = 63 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> 0.18270983010447647 2.3051106185324639E-002 -9.3576462265858251E-002 initial drift of cluster / NP1 for coalescence init> 0.31690597467294362 0.32984544399355981 0.26359696641281699 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8029644660455620E-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) -0.02227 0.29915 -0.47714 force_rgl> df(natom) -2.47381 -1.35910 -0.98302 preparo> THERMALIZATION PROCESS AT 283.42720570680268 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -158.79441474165617 2.3446918239128673 -161.13910656556902 3.6418994154495675E-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) 1.06555 0.84338 1.02978 force_rgl> df(natom) 0.69845 0.25492 0.27881 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -158.7955364 -161.3132324 2.5176961 -158.7942046 1.7088 278.2251 10.0000 -158.7946846 -161.1430138 2.3483292 -158.7942123 1.7088 279.5490 15.0000 -158.7953387 -161.1217937 2.3264550 -158.7942220 1.7088 280.1261 20.0000 -158.7935638 -160.9171836 2.1236198 -158.7941956 1.7088 279.7449 25.0000 -158.7944487 -161.1689268 2.3744782 -158.7942413 1.7088 279.7744 30.0000 -158.7948287 -161.4472871 2.6524584 -158.7942515 1.7088 280.7100 35.0000 -158.7939249 -160.9137523 2.1198275 -158.7943345 1.7088 280.7360 40.0000 -158.7941174 -161.1592780 2.3651606 -158.7942442 1.7088 280.4573 45.0000 -158.7941519 -160.9080264 2.1138745 -158.7942777 1.7088 280.9071 50.0000 -158.7946648 -161.2229799 2.4283151 -158.7942558 1.7088 280.6240 55.0000 -163.4845657 -163.4845657 0.0000000 -163.4333405 1.4158 3.0913 60.0000 -163.4845657 -163.4845657 0.0000000 -163.4845657 1.4126 0.0000 60.000000000000000 QUENCHING END FOR TPAR