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_42.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 = 42 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: 42 4200 main_MD> Size of nv and nvoiz: 42 4200 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 = 42 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> -1.0991834382414890E-002 -3.8486633909984663E-002 3.3558602743783673E-002 initial drift of cluster / NP1 for coalescence init> 0.31561581980694314 0.29715843147181364 0.29959714068017401 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7739604651195958E-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) 0.50390 -0.53362 -1.81976 force_rgl> df(natom) -0.72051 1.06317 -0.93031 preparo> THERMALIZATION PROCESS AT 272.73036019638761 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -103.30544394866874 1.5334698293049613 -104.83891377797370 3.7146333304499684E-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) -0.07794 -0.46408 -0.99853 force_rgl> df(natom) -0.96818 -0.33439 -0.42082 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -103.3051813 -104.9412005 1.6360192 -103.3052307 1.7045 304.8839 10.0000 -103.3053600 -104.9794561 1.6740961 -103.3052254 1.7045 303.1181 15.0000 -103.3048695 -104.9687590 1.6638894 -103.3051914 1.7045 305.2065 20.0000 -103.3056284 -105.2140604 1.9084320 -103.3053253 1.7045 306.8240 25.0000 -103.3056860 -105.0176220 1.7119360 -103.3052550 1.7045 300.3207 30.0000 -103.3052941 -105.2153461 1.9100521 -103.3051689 1.7045 299.7224 35.0000 -103.3054686 -105.0295834 1.7241148 -103.3051775 1.7045 303.0360 40.0000 -103.3055831 -104.9435811 1.6379980 -103.3051683 1.7045 296.5630 45.0000 -103.3052311 -104.9789596 1.6737285 -103.3051789 1.7045 293.2376 50.0000 -103.3049632 -104.7724202 1.4674570 -103.3051478 1.7045 295.2092 55.0000 -106.4419374 -106.4419374 0.0000000 -106.3752991 1.4504 3.7719 60.0000 -106.4419374 -106.4419374 0.0000000 -106.4419374 1.4449 0.0000 60.000000000000000 QUENCHING END FOR TPAR