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_87.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 = 87 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: 87 8700 main_MD> Size of nv and nvoiz: 87 8700 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 = 87 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> 3.1543509637287456E-002 -2.8455727522984718E-002 7.2233094318372451E-002 initial drift of cluster / NP1 for coalescence init> 0.28011806529949268 0.31520954446817862 0.30618395667539278 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5054293263871829E-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) -1.32942 -1.65228 -0.03610 force_rgl> df(natom) -4.03895 -3.66278 0.89853 preparo> THERMALIZATION PROCESS AT 1061.1008968603155 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -197.48619660294361 9.0753230248617314 -206.56151962780535 6.3516409523718545E-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) -9.48136 -3.27638 -4.35058 force_rgl> df(natom) 0.99279 -0.45225 -0.14909 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -197.5009691 -209.1092300 11.6082609 -197.4967199 3.0128 1010.4300 10.0000 -197.4993870 -209.5197880 12.0204009 -197.4971980 3.0127 1041.5124 15.0000 -197.4983491 -210.3512681 12.8529190 -197.4970458 3.0128 1019.4243 20.0000 -197.5045102 -210.1569319 12.6524216 -197.4971566 3.0127 1041.6182 25.0000 -197.5018525 -210.4148513 12.9129988 -197.4972016 3.0127 1041.0145 30.0000 -197.4945081 -207.5407920 10.0462839 -197.4970379 3.0128 1033.2560 35.0000 -197.5046297 -209.8259859 12.3213562 -197.4970353 3.0128 1044.1137 40.0000 -197.4982394 -208.8929258 11.3946864 -197.4969193 3.0128 1017.2126 45.0000 -197.4956670 -208.4760097 10.9803427 -197.4968283 3.0128 1023.3208 50.0000 -197.4983975 -208.6840160 11.1856185 -197.4971352 3.0127 1026.1239 55.0000 -225.4375713 -225.4768265 0.0392551 -223.6988465 1.6783 19.5840 60.0000 -225.8380018 -225.8381924 0.0001906 -225.7375449 1.5744 0.6001 65.0000 -225.8481205 -225.8482565 0.0001360 -225.8437009 1.5690 0.0159 70.0000 -225.8550019 -225.8550440 0.0000421 -225.8521025 1.5686 0.0099 75.0000 -226.0436564 -226.0437976 0.0001412 -225.9465564 1.5638 0.3574 80.0000 -226.0448165 -226.0448166 0.0000001 -226.0446664 1.5588 0.0014 85.0000 -226.0448173 -226.0448173 0.0000000 -226.0448172 1.5588 0.0000 85.000000000000000 QUENCHING END FOR TPAR