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_92.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 = 92 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: 92 9200 main_MD> Size of nv and nvoiz: 92 9200 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 = 92 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> 4.5521001601827968E-002 -9.5785066514746681E-003 6.9168665082646644E-002 initial drift of cluster / NP1 for coalescence init> 0.30176841180476915 0.31676708408248239 0.30192036240204595 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9055392125450796E-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) -0.16220 1.52228 -2.52624 force_rgl> df(natom) -0.44636 -1.21468 -0.32373 preparo> THERMALIZATION PROCESS AT 313.08157692926113 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -235.74449691186138 3.6055557734129176 -239.35005268527431 3.6842819710402257E-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) -0.51045 -0.26721 -0.43317 force_rgl> df(natom) -1.48158 -1.67534 -1.63411 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -235.7443996 -239.0015865 3.2571869 -235.7444282 1.7496 281.6411 10.0000 -235.7442047 -238.9091323 3.1649276 -235.7444600 1.7496 282.0090 15.0000 -235.7444556 -239.1302322 3.3857767 -235.7444701 1.7496 281.4874 20.0000 -235.7443437 -239.1550476 3.4107040 -235.7444427 1.7496 281.1595 25.0000 -235.7455281 -239.3204760 3.5749479 -235.7445470 1.7496 281.9985 30.0000 -235.7443785 -238.9353382 3.1909597 -235.7445901 1.7496 282.3157 35.0000 -235.7439161 -239.0660966 3.3221805 -235.7444390 1.7496 282.1445 40.0000 -235.7444394 -239.0924168 3.3479774 -235.7444911 1.7496 281.6806 45.0000 -235.7448153 -239.3527170 3.6079017 -235.7444790 1.7496 282.2898 50.0000 -235.7458556 -239.2509144 3.5050588 -235.7444698 1.7496 282.7360 55.0000 -242.6081316 -242.6081316 0.0000000 -242.5330813 1.4165 2.8942 60.0000 -242.6081316 -242.6081316 0.0000000 -242.6081316 1.4128 0.0000 60.000000000000000 QUENCHING END FOR TPAR