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_94.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 = 94 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: 94 9400 main_MD> Size of nv and nvoiz: 94 9400 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 = 94 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> 8.9807076511345910E-002 -3.7418948074627194E-002 -0.10600160659479818 initial drift of cluster / NP1 for coalescence init> 0.34060776614242516 0.34630379222000479 0.34107567795795185 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9175997077070885E-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) -0.89215 0.59149 -0.56035 force_rgl> df(natom) 0.75288 0.98315 -0.16515 preparo> THERMALIZATION PROCESS AT 320.07379044591437 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -238.92504471614734 3.6646872934852364 -242.58973200963257 3.9022652466840754E-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) -1.16699 -0.50902 -1.95983 force_rgl> df(natom) 0.69917 -0.00214 1.51351 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -238.9269560 -242.9216153 3.9946593 -238.9263542 1.8562 344.6233 10.0000 -238.9260421 -243.1293839 4.2033418 -238.9265441 1.8561 346.9308 15.0000 -238.9257200 -243.0441851 4.1184652 -238.9264008 1.8562 346.2696 20.0000 -238.9262527 -243.0652523 4.1389997 -238.9264249 1.8562 345.9802 25.0000 -238.9260060 -242.8705352 3.9445292 -238.9264571 1.8562 346.8698 30.0000 -238.9268987 -243.1323316 4.2054329 -238.9262169 1.8562 345.4634 35.0000 -238.9247010 -242.7683029 3.8436019 -238.9263228 1.8562 344.6654 40.0000 -238.9271885 -243.1221757 4.1949871 -238.9263386 1.8562 344.3608 45.0000 -238.9277793 -243.5961304 4.6683511 -238.9263136 1.8562 345.5712 50.0000 -238.9264890 -243.5622202 4.6357312 -238.9264304 1.8562 347.3146 55.0000 -247.6625916 -247.6625916 0.0000000 -247.5683912 1.4381 3.6363 60.0000 -247.6625916 -247.6625916 0.0000000 -247.6625916 1.4336 0.0000 60.000000000000000 QUENCHING END FOR TPAR