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_66.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 = 66 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: 66 6600 main_MD> Size of nv and nvoiz: 66 6600 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 = 66 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> 5.1777472431009712E-002 -7.1369304422714247E-002 -0.11019040977632136 initial drift of cluster / NP1 for coalescence init> 0.35843941248138655 0.35669572395892579 0.32493222009548911 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9085614812365279E-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) -0.62316 -0.71523 0.02853 force_rgl> df(natom) 1.11481 -1.26681 0.91920 preparo> THERMALIZATION PROCESS AT 316.47226604831758 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -166.70457777053392 1.9205392024960926 -168.62511697303000 3.6576387125718745E-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) -0.80222 -0.12407 -1.29506 force_rgl> df(natom) 1.64420 -0.06227 0.67925 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -166.7049530 -169.1992407 2.4942877 -166.7051238 1.7142 266.4456 10.0000 -166.7059266 -169.1537608 2.4478342 -166.7051477 1.7142 265.2516 15.0000 -166.7048206 -168.8890448 2.1842241 -166.7051307 1.7142 265.2929 20.0000 -166.7046945 -168.8418088 2.1371143 -166.7051188 1.7142 265.6198 25.0000 -166.7039521 -168.7388355 2.0348834 -166.7050593 1.7142 262.4213 30.0000 -166.7056318 -169.0994447 2.3938129 -166.7051675 1.7141 262.2158 35.0000 -166.7053341 -168.9496416 2.2443075 -166.7050582 1.7142 264.5963 40.0000 -166.7051625 -168.9311989 2.2260363 -166.7051479 1.7142 265.5243 45.0000 -166.7050812 -168.9672487 2.2621675 -166.7051957 1.7141 265.7224 50.0000 -166.7049600 -168.8604081 2.1554481 -166.7051139 1.7142 265.7396 55.0000 -171.3127057 -171.3127075 0.0000018 -171.2476401 1.4360 3.0679 60.0000 -171.3127403 -171.3127404 0.0000000 -171.3127331 1.4320 0.0001 65.0000 -171.3127407 -171.3127407 0.0000000 -171.3127406 1.4320 0.0000 65.000000000000000 QUENCHING END FOR TPAR