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_97.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 = 97 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: 97 9700 main_MD> Size of nv and nvoiz: 97 9700 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 = 97 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> 7.8564899104816843E-002 -1.5254919814901079E-002 -8.8004010808630712E-002 initial drift of cluster / NP1 for coalescence init> 0.33905931781167048 0.35280736156351455 0.34460501695644274 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8842476033571040E-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) -1.00836 -1.19367 1.62263 force_rgl> df(natom) -1.17088 0.38648 0.56376 preparo> THERMALIZATION PROCESS AT 307.58862852909544 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -246.99072582905785 4.6515337679355078 -251.64225959699337 3.8881647445496414E-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) -0.16712 -0.38923 0.43884 force_rgl> df(natom) 0.42476 -0.14998 0.85872 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -246.9911516 -251.5763742 4.5852225 -246.9907502 1.8549 352.3422 10.0000 -246.9907459 -251.0398774 4.0491316 -246.9905946 1.8549 350.9805 15.0000 -246.9914053 -251.5030033 4.5115980 -246.9905657 1.8549 351.2175 20.0000 -246.9904020 -250.8223807 3.8319787 -246.9907489 1.8549 351.0289 25.0000 -246.9910563 -251.4227718 4.4317155 -246.9906426 1.8549 352.0831 30.0000 -246.9895050 -251.3539929 4.3644879 -246.9906362 1.8549 352.1571 35.0000 -246.9921280 -251.6672546 4.6751266 -246.9906329 1.8549 351.9871 40.0000 -246.9892439 -251.1610644 4.1718205 -246.9907450 1.8549 351.6943 45.0000 -246.9921509 -251.6701543 4.6780035 -246.9906060 1.8549 351.1115 50.0000 -246.9902914 -251.1815349 4.1912435 -246.9908365 1.8549 352.1725 55.0000 -256.0900724 -256.0900724 0.0000000 -255.9648053 1.4298 4.0797 60.0000 -256.0900724 -256.0900724 0.0000000 -256.0900724 1.4239 0.0000 60.000000000000000 QUENCHING END FOR TPAR