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_84.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 = 84 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: 84 8400 main_MD> Size of nv and nvoiz: 84 8400 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 = 84 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> 2.2289730014267189E-002 -1.0385318274911034E-002 6.4406738152417542E-002 initial drift of cluster / NP1 for coalescence init> 0.27485426383838807 0.31532076381608831 0.31516450461924672 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7439444879995756E-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) 1.26649 0.60336 2.22859 force_rgl> df(natom) 1.24724 -0.29361 -0.31450 preparo> THERMALIZATION PROCESS AT 1209.2534415013135 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -184.51345515097435 13.301528772601442 -197.81498392357580 6.9888473666404919E-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) 0.36104 1.13419 2.14069 force_rgl> df(natom) -1.21927 0.39852 1.83207 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -184.5302062 -197.2970049 12.7667987 -184.5249842 3.2990 1207.4830 10.0000 -184.5231177 -197.1800063 12.6568886 -184.5248351 3.2990 1209.6539 15.0000 -184.5263782 -198.0253163 13.4989381 -184.5248350 3.2990 1200.3230 20.0000 -184.5174009 -197.2712060 12.7538051 -184.5250850 3.2990 1255.1434 25.0000 -184.5290642 -198.8508303 14.3217661 -184.5251454 3.2990 1224.7695 30.0000 -184.5186286 -197.3560921 12.8374635 -184.5248912 3.2990 1204.0864 35.0000 -184.5220775 -197.9986862 13.4766087 -184.5250395 3.2990 1209.4076 40.0000 -184.5250754 -197.6643173 13.1392419 -184.5251983 3.2990 1230.4596 45.0000 -184.5285756 -198.0265374 13.4979618 -184.5253833 3.2990 1206.5669 50.0000 -184.5187570 -197.4104492 12.8916922 -184.5247534 3.2990 1231.5451 55.0000 -216.4390449 -216.4592061 0.0201612 -214.6922613 1.7261 22.9155 60.0000 -217.3561258 -217.3566581 0.0005323 -217.1123427 1.6000 1.6054 65.0000 -217.3754536 -217.3758438 0.0003902 -217.3658647 1.5867 0.0324 70.0000 -217.3967120 -217.3971471 0.0004351 -217.3852985 1.5857 0.0359 75.0000 -217.4214494 -217.4217369 0.0002875 -217.4100908 1.5844 0.0411 80.0000 -217.4290548 -217.4290554 0.0000006 -217.4274336 1.5835 0.0094 85.0000 -217.4290640 -217.4290640 0.0000000 -217.4290627 1.5835 0.0000 90.0000 -217.4290640 -217.4290640 0.0000000 -217.4290640 1.5835 0.0000 90.000000000000000 QUENCHING END FOR TPAR