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_50.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 = 50 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: 50 5000 main_MD> Size of nv and nvoiz: 50 5000 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 = 50 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> -1.6746445176453052E-002 -1.3762513847561593E-002 -3.0116923771707604E-002 initial drift of cluster / NP1 for coalescence init> 0.29420503019215677 0.30950185578472783 0.29129162074774462 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5963259085648441E-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) 3.48999 0.50080 0.10731 force_rgl> df(natom) 1.22661 0.33323 -0.20367 preparo> THERMALIZATION PROCESS AT 1122.2470827358504 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -108.49821100666216 6.5261990261850045 -115.02441003284716 6.1888795896470900E-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) -0.26067 -0.15711 0.13867 force_rgl> df(natom) -2.41294 -1.91765 -0.40725 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -108.5043506 -117.7681301 9.2637795 -108.5025300 2.8734 1159.4853 10.0000 -108.5001472 -116.3589810 7.8588338 -108.5031515 2.8733 1210.1834 15.0000 -108.5020176 -117.4264754 8.9244578 -108.5028437 2.8733 1184.2404 20.0000 -108.4939676 -114.1152695 5.6213019 -108.5024214 2.8734 1146.2066 25.0000 -108.5017269 -116.1004284 7.5987014 -108.5026575 2.8733 1150.5536 30.0000 -108.5038275 -116.8723709 8.3685434 -108.5025158 2.8734 1157.0213 35.0000 -108.5031772 -116.7364650 8.2332878 -108.5031452 2.8733 1192.7022 40.0000 -108.5023853 -115.4658447 6.9634594 -108.5025019 2.8734 1128.8483 45.0000 -108.5066255 -116.2647739 7.7581484 -108.5027931 2.8733 1183.8710 50.0000 -108.5046615 -115.1071075 6.6024461 -108.5031928 2.8733 1201.3959 55.0000 -126.8857656 -126.8952007 0.0094351 -125.7534181 1.6023 23.5805 60.0000 -126.9734848 -126.9736578 0.0001730 -126.9404184 1.5148 0.2285 65.0000 -126.9751258 -126.9751259 0.0000002 -126.9749244 1.5123 0.0034 70.0000 -126.9751282 -126.9751282 0.0000000 -126.9751278 1.5123 0.0000 70.000000000000000 QUENCHING END FOR TPAR