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_57.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 = 57 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: 57 5700 main_MD> Size of nv and nvoiz: 57 5700 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 = 57 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> 2.8363926796507941E-003 -0.11965109778079933 -0.10188419918157172 initial drift of cluster / NP1 for coalescence init> 0.37228314975463506 0.34803499309287367 0.34444172910001514 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8627126377858338E-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) 2.23024 1.25394 -1.26028 force_rgl> df(natom) 1.48738 0.39740 -0.59885 preparo> THERMALIZATION PROCESS AT 300.24533341018486 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -141.76687766293125 2.6682354793714298 -144.43511314230267 3.8125689638290411E-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) -0.78361 -0.55077 -1.55358 force_rgl> df(natom) 1.63105 0.75363 1.05691 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -141.7664310 -144.1726194 2.4061884 -141.7661080 1.7814 351.5042 10.0000 -141.7673049 -144.6490252 2.8817202 -141.7659690 1.7814 340.0208 15.0000 -141.7658428 -144.1287612 2.3629184 -141.7661781 1.7814 348.2803 20.0000 -141.7658442 -144.4848929 2.7190487 -141.7661850 1.7814 347.2823 25.0000 -141.7660372 -144.3640829 2.5980457 -141.7661911 1.7814 346.6937 30.0000 -141.7667426 -144.4084776 2.6417350 -141.7661268 1.7814 339.8599 35.0000 -141.7661634 -144.0834246 2.3172612 -141.7661752 1.7814 343.6273 40.0000 -141.7664113 -144.4171820 2.6507708 -141.7660890 1.7814 353.2326 45.0000 -141.7662382 -144.2609211 2.4946829 -141.7660555 1.7814 336.8848 50.0000 -141.7661850 -144.1651380 2.3989530 -141.7659754 1.7814 346.2538 55.0000 -146.9475615 -146.9475711 0.0000097 -146.8527641 1.4379 3.9691 60.0000 -146.9476924 -146.9476925 0.0000001 -146.9476693 1.4315 0.0003 65.0000 -146.9476927 -146.9476927 0.0000000 -146.9476927 1.4315 0.0000 65.000000000000000 QUENCHING END FOR TPAR