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 = 1.8534067712265747E-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) -0.90337 -1.58461 -0.63733 force_rgl> df(natom) -0.70407 -0.91269 -1.42412 preparo> THERMALIZATION PROCESS AT 297.49209299094571 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -138.51299787978047 1.7543973976380396 -140.26739527741850 3.5286331807593568E-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) -0.70489 1.05016 1.06342 force_rgl> df(natom) 0.55984 0.65955 0.32531 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -138.5139634 -140.2635582 1.7495947 -138.5139549 1.6412 272.4263 10.0000 -138.5135401 -140.3637656 1.8502254 -138.5139498 1.6412 272.1500 15.0000 -138.5150197 -140.2994397 1.7844200 -138.5139315 1.6412 271.4705 20.0000 -138.5142702 -140.5238638 2.0095936 -138.5138839 1.6412 272.5729 25.0000 -138.5135455 -140.6047758 2.0912303 -138.5139547 1.6412 271.8276 30.0000 -138.5146821 -140.8490536 2.3343715 -138.5140300 1.6412 272.4206 35.0000 -138.5133155 -140.2107183 1.6974028 -138.5140339 1.6412 271.6529 40.0000 -138.5138058 -140.3593212 1.8455153 -138.5139971 1.6412 271.9517 45.0000 -138.5132798 -140.4330732 1.9197934 -138.5139933 1.6412 272.1708 50.0000 -138.5143896 -140.5374481 2.0230586 -138.5139735 1.6412 272.6075 55.0000 -142.3655715 -142.3655715 0.0000000 -142.3281266 1.3775 2.7888 60.0000 -142.3655715 -142.3655715 0.0000000 -142.3655715 1.3749 0.0000 60.000000000000000 QUENCHING END FOR TPAR