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_57.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 = 57 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: 57 5700 main_MD> Size of nv and nvoiz: 57 5700 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 = 57 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> 0.16384168917367223 5.2894977838262788E-002 -9.2816479667779200E-002 initial drift of cluster / NP1 for coalescence init> 0.32085176113195596 0.33693454607557438 0.27455226052554749 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9533344527633972E-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) 0.20987 -1.06801 -1.76963 force_rgl> df(natom) -0.27861 -0.79140 -1.41571 preparo> THERMALIZATION PROCESS AT 332.46501972360056 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -141.88046640362137 2.0232114521289435 -143.90367785575032 3.8065775778028509E-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) -0.77962 -1.29101 -2.47229 force_rgl> df(natom) -3.00284 -1.90047 -1.67466 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -141.8809287 -144.4281128 2.5471841 -141.8809766 1.7736 340.9503 10.0000 -141.8805213 -144.4177010 2.5371797 -141.8809035 1.7736 340.9468 15.0000 -141.8802341 -144.5217250 2.6414909 -141.8808833 1.7736 334.6490 20.0000 -141.8805482 -144.0633965 2.1828483 -141.8809501 1.7736 341.1667 25.0000 -141.8826353 -144.5240286 2.6413933 -141.8808946 1.7736 338.8004 30.0000 -141.8815309 -144.2920392 2.4105083 -141.8809280 1.7736 347.5695 35.0000 -141.8808256 -144.2513044 2.3704788 -141.8810055 1.7736 348.4827 40.0000 -141.8815239 -144.5642103 2.6826864 -141.8809666 1.7736 350.4617 45.0000 -141.8824377 -144.8443561 2.9619184 -141.8809178 1.7736 349.4512 50.0000 -141.8800583 -144.4147720 2.5347136 -141.8807879 1.7736 343.1828 55.0000 -147.0554805 -147.0554956 0.0000151 -146.9981543 1.4281 3.8213 60.0000 -147.0579626 -147.0580122 0.0000497 -147.0561795 1.4242 0.0076 65.0000 -147.2010089 -147.2012890 0.0002801 -147.0914440 1.4218 0.5179 70.0000 -147.2250090 -147.2250165 0.0000075 -147.2111405 1.4137 0.0773 75.0000 -147.2250518 -147.2250518 0.0000000 -147.2250487 1.4128 0.0001 80.0000 -147.2250518 -147.2250518 0.0000000 -147.2250518 1.4128 0.0000 80.000000000000000 QUENCHING END FOR TPAR