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_79.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 = 79 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: 79 7900 main_MD> Size of nv and nvoiz: 79 7900 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 = 79 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> 1.6250511450593936E-002 1.7050601800438204E-004 5.9753678266571214E-002 initial drift of cluster / NP1 for coalescence init> 0.26809107977266727 0.31504213238810908 0.31644173042040602 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9592268777704576E-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) -0.44986 3.79905 1.58036 force_rgl> df(natom) -0.06011 0.19684 -0.03964 preparo> THERMALIZATION PROCESS AT 332.55532742152542 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -199.41573671115327 3.5282058449804476 -202.94394255613372 3.8614668118021399E-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) -1.30253 -1.69852 -1.65361 force_rgl> df(natom) 2.02115 0.41208 0.40490 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -199.4170828 -203.5580379 4.1409551 -199.4162516 1.8268 384.8883 10.0000 -199.4162157 -203.0557863 3.6395706 -199.4163057 1.8268 386.6665 15.0000 -199.4167675 -203.5609071 4.1441396 -199.4162893 1.8268 385.3060 20.0000 -199.4166528 -203.5546991 4.1380463 -199.4162638 1.8268 384.5248 25.0000 -199.4164554 -203.3406638 3.9242084 -199.4162792 1.8268 386.0814 30.0000 -199.4176138 -203.7640374 4.3464236 -199.4163453 1.8268 386.2029 35.0000 -199.4159269 -203.0632093 3.6472824 -199.4162440 1.8268 385.6876 40.0000 -199.4166642 -203.4083464 3.9916822 -199.4162710 1.8268 385.0176 45.0000 -199.4171059 -203.1053721 3.6882662 -199.4163015 1.8268 387.1327 50.0000 -199.4157359 -203.3621151 3.9463791 -199.4163058 1.8268 385.7949 55.0000 -207.4105201 -207.4105201 0.0000000 -207.3212872 1.3974 4.2794 60.0000 -207.4105201 -207.4105201 0.0000000 -207.4105201 1.3926 0.0000 60.000000000000000 QUENCHING END FOR TPAR