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_44.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 = 44 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: 44 4400 main_MD> Size of nv and nvoiz: 44 4400 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 = 44 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> 0.16874102337615102 1.0460174458216252E-002 -0.14627769755698691 initial drift of cluster / NP1 for coalescence init> 0.34076112859168223 0.31119308197359757 0.28341485267964450 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7609164612087489E-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) 0.08562 2.75757 -1.57776 force_rgl> df(natom) -1.21377 2.66471 -0.73706 preparo> THERMALIZATION PROCESS AT 269.57701838544136 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -108.04295206489117 1.8343299924755543 -109.87728205736673 3.7877352526970588E-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) -0.97566 -1.30512 -1.07763 force_rgl> df(natom) -0.13170 0.01138 -0.77231 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -108.0418595 -109.7301222 1.6882627 -108.0430282 1.7457 347.2460 10.0000 -108.0441239 -110.2829378 2.2388139 -108.0431493 1.7457 342.5517 15.0000 -108.0426611 -109.9049357 1.8622746 -108.0430247 1.7457 344.2575 20.0000 -108.0438814 -110.0114234 1.9675420 -108.0431601 1.7457 348.5652 25.0000 -108.0426909 -109.8066983 1.7640073 -108.0431189 1.7457 343.0710 30.0000 -108.0434151 -110.0712909 2.0278757 -108.0431346 1.7457 339.7617 35.0000 -108.0428033 -109.9421494 1.8993461 -108.0431080 1.7457 338.6436 40.0000 -108.0430500 -109.9392132 1.8961632 -108.0430939 1.7457 337.0573 45.0000 -108.0430779 -109.8018336 1.7587557 -108.0431024 1.7457 342.0714 50.0000 -108.0424846 -109.8696331 1.8271485 -108.0430473 1.7457 337.3744 55.0000 -111.9460438 -111.9461520 0.0001082 -111.8685888 1.4387 3.7506 60.0000 -111.9478271 -111.9478272 0.0000001 -111.9475335 1.4324 0.0043 65.0000 -111.9478286 -111.9478286 0.0000000 -111.9478284 1.4324 0.0000 65.000000000000000 QUENCHING END FOR TPAR