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_90.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 = 90 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: 90 9000 main_MD> Size of nv and nvoiz: 90 9000 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 = 90 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> 2.5873410983191212E-002 -1.2179423196757315E-002 6.7664509231963321E-002 initial drift of cluster / NP1 for coalescence init> 0.29065840096229556 0.31497941019492404 0.29708177239951372 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) -0.41940 0.43965 -0.89673 force_rgl> df(natom) 0.53182 -1.62965 0.55771 preparo> THERMALIZATION PROCESS AT 297.41179378586406 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -230.03402292385618 3.5496985123384519 -233.58372143619465 3.7174650445360725E-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) 0.91172 0.46745 1.17855 force_rgl> df(natom) 0.43886 1.06452 0.82981 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -230.0332263 -233.1551760 3.1219497 -230.0336742 1.7660 291.3551 10.0000 -230.0321193 -233.2871840 3.2550647 -230.0338777 1.7660 292.6697 15.0000 -230.0334777 -233.4764870 3.4430093 -230.0338465 1.7660 292.3182 20.0000 -230.0338280 -233.4174526 3.3836246 -230.0338837 1.7660 292.6388 25.0000 -230.0351182 -234.1527169 4.1175986 -230.0338227 1.7660 292.0144 30.0000 -230.0334539 -233.2470517 3.2135978 -230.0338472 1.7660 292.6292 35.0000 -230.0335861 -233.0091263 2.9755403 -230.0338706 1.7660 292.5894 40.0000 -230.0334880 -233.3332734 3.2997854 -230.0338522 1.7660 292.5405 45.0000 -230.0338737 -233.7079411 3.6740674 -230.0339098 1.7660 292.9052 50.0000 -230.0344288 -233.2817929 3.2473641 -230.0338543 1.7660 292.0750 55.0000 -236.9847104 -236.9847104 0.0000000 -236.9015442 1.4240 3.2540 60.0000 -236.9847104 -236.9847104 0.0000000 -236.9847104 1.4199 0.0000 60.000000000000000 QUENCHING END FOR TPAR