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_55.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 = 55 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: 55 5500 main_MD> Size of nv and nvoiz: 55 5500 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 = 55 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> 1.3214643174617244E-002 -3.6953410753737870E-002 -9.3692011970034625E-004 initial drift of cluster / NP1 for coalescence init> 0.29761677254658708 0.28863744001379871 0.30704932587591982 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6787193927347618E-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) -2.38687 0.65342 2.83314 force_rgl> df(natom) 3.38226 -0.14005 -0.92789 preparo> THERMALIZATION PROCESS AT 1171.9990509106347 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -120.81972948804363 6.9116192779431520 -127.73134876598678 6.1638725914804691E-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) 0.66589 0.14824 1.57068 force_rgl> df(natom) -0.16213 1.38120 -0.29134 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -120.8143052 -129.1884503 8.3741450 -120.8170230 2.8649 1123.1206 10.0000 -120.8138695 -127.7474977 6.9336282 -120.8169916 2.8649 1130.3338 15.0000 -120.8167620 -128.1369107 7.3201487 -120.8171402 2.8649 1113.6326 20.0000 -120.8186999 -128.9508566 8.1321566 -120.8168962 2.8649 1078.5589 25.0000 -120.8133299 -128.9750539 8.1617240 -120.8170039 2.8649 1101.4615 30.0000 -120.8153489 -129.1321251 8.3167762 -120.8168007 2.8649 1082.9488 35.0000 -120.8158856 -128.6622915 7.8464059 -120.8169722 2.8649 1091.3430 40.0000 -120.8179964 -128.7858715 7.9678750 -120.8168312 2.8649 1129.7535 45.0000 -120.8166093 -128.6813822 7.8647729 -120.8170165 2.8649 1107.5966 50.0000 -120.8168328 -128.4568559 7.6400231 -120.8169162 2.8649 1086.9794 55.0000 -139.3134411 -139.3137551 0.0003141 -138.6121647 1.6344 19.0419 60.0000 -139.3180640 -139.3180732 0.0000092 -139.3166732 1.5857 0.0112 65.0000 -139.3185183 -139.3185206 0.0000023 -139.3183812 1.5856 0.0013 70.0000 -139.3185478 -139.3185478 0.0000001 -139.3185388 1.5856 0.0001 75.0000 -139.3185505 -139.3185505 0.0000000 -139.3185496 1.5856 0.0000 75.000000000000000 QUENCHING END FOR TPAR