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_95.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 = 95 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: 95 9500 main_MD> Size of nv and nvoiz: 95 9500 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 = 95 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> 3.3700959425696009E-002 -2.3667652610168868E-002 6.7808454515116745E-002 initial drift of cluster / NP1 for coalescence init> 0.30553338855524348 0.31689007409186593 0.29594649738752482 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5866971739941561E-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) -0.23619 0.60579 -0.24629 force_rgl> df(natom) -1.75598 0.29641 -2.98736 preparo> THERMALIZATION PROCESS AT 1113.1576352771037 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -216.59078407399619 12.693741453723700 -229.28452552771989 6.4276047060434350E-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) -0.07729 -0.06917 -1.91517 force_rgl> df(natom) -1.90342 -1.88425 -2.76269 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -216.5747775 -228.1611260 11.5863484 -216.5790843 3.0581 1049.7367 10.0000 -216.5769635 -228.5568821 11.9799186 -216.5795378 3.0581 1050.5359 15.0000 -216.5719903 -228.4120282 11.8400379 -216.5789380 3.0582 1045.1813 20.0000 -216.5744579 -229.4837995 12.9093416 -216.5787680 3.0582 1027.6382 25.0000 -216.5851429 -230.6831469 14.0980040 -216.5788011 3.0582 1023.2515 30.0000 -216.5764922 -229.4986718 12.9221796 -216.5792865 3.0581 1040.6263 35.0000 -216.5791254 -229.4290590 12.8499336 -216.5790167 3.0582 1042.2132 40.0000 -216.5773013 -230.9102437 14.3329423 -216.5786911 3.0582 1018.6207 45.0000 -216.5762447 -229.2378962 12.6616515 -216.5791926 3.0581 1048.3243 50.0000 -216.5759854 -228.8459344 12.2699490 -216.5794758 3.0581 1067.1355 55.0000 -247.2996971 -247.3071971 0.0074999 -245.9451411 1.6477 18.7680 60.0000 -247.4187030 -247.4271735 0.0084705 -247.3620815 1.5796 0.1816 65.0000 -247.6868932 -247.7088619 0.0219686 -247.5900522 1.5687 0.3756 70.0000 -248.2275206 -248.2283901 0.0008695 -248.0626480 1.5460 0.7977 75.0000 -248.2354043 -248.2355696 0.0001653 -248.2334271 1.5378 0.0088 80.0000 -248.2434631 -248.2434786 0.0000154 -248.2404848 1.5374 0.0102 85.0000 -248.2441322 -248.2441370 0.0000048 -248.2438834 1.5373 0.0007 90.0000 -248.2442592 -248.2442599 0.0000007 -248.2442143 1.5373 0.0001 95.0000 -248.2442766 -248.2442767 0.0000001 -248.2442706 1.5373 0.0000 100.0000 -248.2442789 -248.2442789 0.0000000 -248.2442781 1.5373 0.0000 100.00000000000000 QUENCHING END FOR TPAR