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_93.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 = 93 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: 93 9300 main_MD> Size of nv and nvoiz: 93 9300 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 = 93 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> 3.8660077341446934E-002 -1.8657483127129053E-002 6.8791124871780171E-002 initial drift of cluster / NP1 for coalescence init> 0.30285424008947487 0.32094434527796079 0.29868702026054206 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7269720579823353E-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) 8.76926 1.51325 -1.70731 force_rgl> df(natom) -1.77298 6.07242 6.61678 preparo> THERMALIZATION PROCESS AT 1202.8176210697534 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -203.45960324121370 17.089175624399868 -220.54877886561357 7.2644485229062937E-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) -2.91367 0.57546 -2.48667 force_rgl> df(natom) -0.38053 1.50402 0.00497 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -203.4610800 -219.5378954 16.0768154 -203.4572580 3.4537 1252.2486 10.0000 -203.4632221 -219.3662259 15.9030038 -203.4577023 3.4536 1261.8456 15.0000 -203.4616035 -217.5923927 14.1307892 -203.4578080 3.4536 1251.5505 20.0000 -203.4606966 -218.9770738 15.5163772 -203.4572036 3.4537 1247.3354 25.0000 -203.4599590 -220.5148407 17.0548816 -203.4573745 3.4537 1272.1998 30.0000 -203.4547854 -218.0806425 14.6258571 -203.4573867 3.4537 1297.7700 35.0000 -203.4544847 -218.6279779 15.1734931 -203.4577656 3.4536 1281.0085 40.0000 -203.4668948 -220.8857716 17.4188768 -203.4578245 3.4536 1280.4986 45.0000 -203.4619195 -219.6442853 16.1823658 -203.4579538 3.4536 1322.0167 50.0000 -203.4496537 -218.1372743 14.6876205 -203.4575055 3.4536 1275.7926 55.0000 -239.5276160 -239.5335359 0.0059199 -237.7025901 1.7853 23.1304 60.0000 -239.6706241 -239.6719444 0.0013204 -239.6213940 1.6919 0.1882 65.0000 -239.9963698 -239.9966979 0.0003281 -239.8775796 1.6794 0.4735 70.0000 -240.0176083 -240.0183680 0.0007598 -240.0041575 1.6732 0.0305 75.0000 -240.3782457 -240.3861296 0.0078839 -240.2310832 1.6622 0.5988 80.0000 -241.1471023 -241.2693744 0.1222722 -240.7600464 1.6364 1.3521 85.0000 -241.8760410 -241.8810604 0.0050194 -241.7473783 1.5883 0.8336 90.0000 -242.0308709 -242.0312704 0.0003995 -241.9904503 1.5765 0.2121 95.0000 -242.0466747 -242.0466916 0.0000170 -242.0423229 1.5739 0.0205 100.0000 -242.0468982 -242.0468992 0.0000010 -242.0468469 1.5737 0.0003 105.0000 -242.0469182 -242.0469184 0.0000002 -242.0469106 1.5737 0.0000 110.0000 -242.0469241 -242.0469242 0.0000001 -242.0469218 1.5737 0.0000 110.00000000000000 QUENCHING END FOR TPAR