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> 2.7548275603354894E-002 -2.1819837162372013E-002 5.6081957616630006E-002 initial drift of cluster / NP1 for coalescence init> 0.30539135341204998 0.31474648268737093 0.29738724730910510 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6740161484599210E-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) -1.29618 2.47245 1.04912 force_rgl> df(natom) 7.14275 2.03331 1.25530 preparo> THERMALIZATION PROCESS AT 1166.0451828924731 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -217.33253471451494 15.624463290610667 -232.95699800512560 6.8483561543334378E-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) -1.27327 -1.03052 0.06813 force_rgl> df(natom) 0.05694 0.16169 -0.39793 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -217.3270152 -231.8699845 14.5429693 -217.3259337 3.2601 1123.1170 10.0000 -217.3221310 -230.7339062 13.4117752 -217.3255798 3.2601 1115.0240 15.0000 -217.3240624 -231.9425828 14.6185205 -217.3257600 3.2601 1135.9833 20.0000 -217.3200334 -231.7661434 14.4461101 -217.3257436 3.2601 1131.5624 25.0000 -217.3279075 -231.3324615 14.0045540 -217.3259042 3.2601 1124.1933 30.0000 -217.3274156 -230.7988570 13.4714414 -217.3256047 3.2601 1130.5766 35.0000 -217.3275212 -230.0727979 12.7452768 -217.3260723 3.2601 1142.4026 40.0000 -217.3251852 -229.8763333 12.5511481 -217.3252684 3.2601 1105.8619 45.0000 -217.3295663 -231.8729926 14.5434263 -217.3259559 3.2601 1131.4580 50.0000 -217.3277893 -231.5822148 14.2544254 -217.3262040 3.2600 1162.8727 55.0000 -251.2719414 -251.2828901 0.0109487 -249.2690796 1.7470 21.4309 60.0000 -252.2747187 -252.2758495 0.0011307 -251.6936479 1.6321 1.5318 65.0000 -252.2932518 -252.2932851 0.0000333 -252.2882056 1.6040 0.0226 70.0000 -252.2948989 -252.2949105 0.0000115 -252.2941506 1.6037 0.0023 75.0000 -252.2952823 -252.2952861 0.0000038 -252.2951570 1.6036 0.0005 80.0000 -252.2953273 -252.2953277 0.0000004 -252.2953128 1.6036 0.0001 85.0000 -252.2953345 -252.2953346 0.0000001 -252.2953319 1.6036 0.0000 85.000000000000000 QUENCHING END FOR TPAR