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_40.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 = 40 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: 40 4000 main_MD> Size of nv and nvoiz: 40 4000 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 = 40 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> -2.9943034427968484E-002 -0.14269241598946536 -0.15391241733219516 initial drift of cluster / NP1 for coalescence init> 0.35592944645063207 0.35373587814954005 0.31475104937666465 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8252045161057679E-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) 0.01637 -1.12799 -1.71295 force_rgl> df(natom) -0.34268 1.00665 -1.68449 preparo> THERMALIZATION PROCESS AT 289.26161446898448 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -96.791884806032158 2.2577021769774301 -99.049586983009590 3.9487618311314406E-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) -0.88149 -0.05584 -0.21624 force_rgl> df(natom) 2.08487 1.31151 1.53162 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -96.7920823 -98.9792565 2.1871742 -96.7923467 1.8132 441.9109 10.0000 -96.7913702 -98.6923106 1.9009405 -96.7923504 1.8132 439.5186 15.0000 -96.7915750 -98.8451196 2.0535447 -96.7922776 1.8132 439.3809 20.0000 -96.7922863 -99.2045385 2.4122522 -96.7923712 1.8132 441.8888 25.0000 -96.7939539 -99.3216091 2.5276551 -96.7923468 1.8132 440.1245 30.0000 -96.7928382 -99.0360756 2.2432373 -96.7923401 1.8132 442.5781 35.0000 -96.7929029 -99.2276780 2.4347752 -96.7923759 1.8132 443.0644 40.0000 -96.7913526 -98.7604755 1.9691228 -96.7922688 1.8132 426.1747 45.0000 -96.7944677 -99.3340090 2.5395413 -96.7922929 1.8132 439.8522 50.0000 -96.7925553 -98.8251504 2.0325951 -96.7923140 1.8132 436.6639 55.0000 -101.3933830 -101.3933835 0.0000005 -101.3081453 1.4271 5.5119 60.0000 -101.3933969 -101.3933970 0.0000002 -101.3933915 1.4198 0.0001 65.0000 -101.3934007 -101.3934007 0.0000001 -101.3933992 1.4198 0.0000 70.0000 -101.3934018 -101.3934018 0.0000000 -101.3934014 1.4198 0.0000 70.000000000000000 QUENCHING END FOR TPAR