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_47.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 = 47 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: 47 4700 main_MD> Size of nv and nvoiz: 47 4700 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 = 47 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> -3.3266987676156039E-002 -8.3417873271816566E-003 -7.7732469707746743E-003 initial drift of cluster / NP1 for coalescence init> 0.30245819590660716 0.31546628550633338 0.29833227026091030 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7037024940305844E-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) 3.91124 1.18939 -0.38146 force_rgl> df(natom) 0.91147 0.09831 -4.62346 preparo> THERMALIZATION PROCESS AT 1187.3396500094038 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -101.10672435446463 7.7780695181390449 -108.88479387260368 6.2441933770443991E-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) -2.42757 -2.74648 -3.54501 force_rgl> df(natom) 0.27538 0.87997 -0.16705 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -101.1062492 -108.5589357 7.4526865 -101.1056360 2.8828 1175.6297 10.0000 -101.1066600 -110.0530313 8.9463713 -101.1054970 2.8828 1180.3350 15.0000 -101.0976244 -106.5496031 5.4519787 -101.1055854 2.8828 1164.4892 20.0000 -101.1078169 -108.5627389 7.4549220 -101.1055684 2.8828 1157.3787 25.0000 -101.1009937 -107.9966583 6.8956646 -101.1055041 2.8828 1193.1861 30.0000 -101.1096878 -108.9795472 7.8698593 -101.1057639 2.8828 1195.3691 35.0000 -101.1054253 -108.3131734 7.2077481 -101.1057218 2.8828 1184.6842 40.0000 -101.1025435 -108.0042001 6.9016566 -101.1054398 2.8828 1165.7766 45.0000 -101.1035541 -107.4559750 6.3524209 -101.1055330 2.8828 1169.0415 50.0000 -101.1035209 -107.4320074 6.3284865 -101.1055041 2.8828 1159.0055 55.0000 -118.4335835 -118.4407849 0.0072014 -117.3251173 1.6374 24.1344 60.0000 -118.6257453 -118.6257526 0.0000073 -118.5849037 1.5407 0.5464 65.0000 -118.6258008 -118.6258008 0.0000000 -118.6257947 1.5375 0.0001 70.0000 -118.6258008 -118.6258008 0.0000000 -118.6258008 1.5375 0.0000 70.000000000000000 QUENCHING END FOR TPAR