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_64.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 = 64 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: 64 6400 main_MD> Size of nv and nvoiz: 64 6400 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 = 64 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> 2.7377039771813827E-002 -2.4125333372602142E-002 2.8950232141717436E-002 initial drift of cluster / NP1 for coalescence init> 0.27883426136260991 0.29969813721863126 0.28971574355497853 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6645915511100535E-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) 1.70492 0.56220 2.78550 force_rgl> df(natom) -2.02210 -1.57499 -0.47480 preparo> THERMALIZATION PROCESS AT 1159.9042715072628 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -141.47898024966472 8.1563935662531932 -149.63537381591792 6.3237892685418700E-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) -3.80952 -7.20689 -1.92507 force_rgl> df(natom) -1.06095 -0.92739 -1.11111 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -141.4896812 -150.6564238 9.1667426 -141.4886383 2.9570 1122.6129 10.0000 -141.4861096 -150.8381727 9.3520631 -141.4886678 2.9570 1125.4474 15.0000 -141.4887064 -150.1339871 8.6452807 -141.4883302 2.9570 1105.2362 20.0000 -141.4872301 -150.2681708 8.7809407 -141.4886279 2.9570 1133.7085 25.0000 -141.4898343 -150.8839878 9.3941535 -141.4886727 2.9570 1092.9296 30.0000 -141.4882348 -152.0668458 10.5786111 -141.4887481 2.9570 1138.6486 35.0000 -141.4883286 -150.4711841 8.9828555 -141.4886583 2.9570 1114.8288 40.0000 -141.4877500 -149.4884185 8.0006685 -141.4885855 2.9570 1114.2391 45.0000 -141.4873341 -150.1758098 8.6884757 -141.4888085 2.9569 1121.1332 50.0000 -141.4881856 -150.0337325 8.5455469 -141.4886779 2.9570 1125.5522 55.0000 -162.9449756 -162.9508442 0.0058686 -161.8630216 1.6836 20.7360 60.0000 -163.5196100 -163.5200552 0.0004452 -163.4194630 1.5863 1.1965 65.0000 -163.6086931 -163.6088892 0.0001961 -163.5805691 1.5762 0.1763 70.0000 -163.6337672 -163.6346699 0.0009027 -163.6128022 1.5742 0.0573 75.0000 -163.6466319 -163.6466321 0.0000002 -163.6452154 1.5722 0.0232 80.0000 -163.6466337 -163.6466337 0.0000000 -163.6466334 1.5721 0.0000 80.000000000000000 QUENCHING END FOR TPAR