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_78.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 = 78 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: 78 7800 main_MD> Size of nv and nvoiz: 78 7800 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 = 78 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> 1.2611867371902554E-002 5.8520657670032301E-003 6.6295796995908388E-002 initial drift of cluster / NP1 for coalescence init> 0.27048220617017771 0.31653100451205829 0.31711752960217549 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9145917063137677E-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) -1.45767 -1.25986 -1.70926 force_rgl> df(natom) 1.60804 -0.53913 0.60267 preparo> THERMALIZATION PROCESS AT 317.09071659139141 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -196.41110597382334 3.5363998513738975 -199.94750582519723 3.9047677762461526E-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) 3.26143 2.68517 2.36957 force_rgl> df(natom) 0.18634 0.78287 0.21112 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -196.4121346 -199.7696201 3.3574855 -196.4114080 1.8454 344.4822 10.0000 -196.4098952 -199.5562352 3.1463399 -196.4114511 1.8454 343.3470 15.0000 -196.4119206 -199.8902565 3.4783359 -196.4113810 1.8454 342.0518 20.0000 -196.4103884 -199.7214613 3.3110729 -196.4114380 1.8454 342.6621 25.0000 -196.4109582 -199.6879318 3.2769736 -196.4114090 1.8454 342.5275 30.0000 -196.4114675 -199.9092125 3.4977451 -196.4114297 1.8454 348.4258 35.0000 -196.4116896 -199.8417687 3.4300791 -196.4113383 1.8454 344.0366 40.0000 -196.4104068 -199.5995476 3.1891407 -196.4113688 1.8454 341.7725 45.0000 -196.4125968 -200.0631460 3.6505492 -196.4113290 1.8454 343.3950 50.0000 -196.4117158 -199.8940905 3.4823747 -196.4113273 1.8454 344.2233 55.0000 -203.7081063 -203.7081232 0.0000169 -203.5865024 1.4523 4.1252 60.0000 -203.7082511 -203.7082514 0.0000003 -203.7082235 1.4457 0.0002 65.0000 -203.7082535 -203.7082535 0.0000000 -203.7082529 1.4457 0.0000 65.000000000000000 QUENCHING END FOR TPAR