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_76.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 = 76 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: 76 7600 main_MD> Size of nv and nvoiz: 76 7600 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 = 76 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> 1.1247478670624688E-002 2.9984054817516815E-003 7.4018861304494601E-002 initial drift of cluster / NP1 for coalescence init> 0.27242681583874839 0.32405016685075322 0.30997979624761723 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6488297939666512E-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) 0.90405 1.48158 -1.06299 force_rgl> df(natom) 0.26451 0.59947 0.75277 preparo> THERMALIZATION PROCESS AT 1152.1480799665874 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -166.14611053437145 12.595958783198457 -178.74206931756990 6.8413177048574426E-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) -0.99740 0.62405 -0.75053 force_rgl> df(natom) 2.21255 2.12678 2.03314 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -166.1463635 -180.8540408 14.7076773 -166.1378267 3.2361 1230.6199 10.0000 -166.1418074 -178.3290106 12.1872031 -166.1380587 3.2361 1249.1871 15.0000 -166.1313296 -177.5791597 11.4478301 -166.1377585 3.2361 1242.7720 20.0000 -166.1472879 -179.2219616 13.0746738 -166.1379131 3.2361 1222.4900 25.0000 -166.1352584 -177.7126818 11.5774234 -166.1378657 3.2361 1219.6870 30.0000 -166.1404419 -178.2398746 12.0994327 -166.1379222 3.2361 1215.6992 35.0000 -166.1355515 -179.3919874 13.2564359 -166.1380616 3.2361 1235.9390 40.0000 -166.1318628 -177.1151837 10.9833209 -166.1382310 3.2360 1234.2027 45.0000 -166.1350111 -177.0094916 10.8744805 -166.1384937 3.2360 1263.5627 50.0000 -166.1284171 -176.7360516 10.6076345 -166.1378126 3.2361 1199.0572 55.0000 -194.7686767 -194.7706682 0.0019915 -193.1134837 1.7326 23.7588 60.0000 -195.3832605 -195.3849071 0.0016467 -195.0510944 1.6246 1.1778 65.0000 -195.4074928 -195.4075075 0.0000147 -195.4035306 1.6050 0.0353 70.0000 -195.4078762 -195.4078777 0.0000016 -195.4077461 1.6047 0.0006 75.0000 -195.4079158 -195.4079159 0.0000001 -195.4079036 1.6047 0.0001 80.0000 -195.4079185 -195.4079185 0.0000000 -195.4079177 1.6047 0.0000 80.000000000000000 QUENCHING END FOR TPAR