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_93.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 = 93 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: 93 9300 main_MD> Size of nv and nvoiz: 93 9300 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 = 93 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> 3.8660077341446934E-002 -1.8657483127129053E-002 6.8791124871780171E-002 initial drift of cluster / NP1 for coalescence init> 0.30285424008947487 0.32094434527796079 0.29868702026054206 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8688908061180978E-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) -0.21142 -1.16364 2.56148 force_rgl> df(natom) -0.37136 1.70071 -0.45060 preparo> THERMALIZATION PROCESS AT 302.45123583745692 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -236.71782965061229 4.2971122109486801 -241.01494186156097 3.8552244584705704E-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) -1.10603 -1.95370 -1.72650 force_rgl> df(natom) 2.11063 1.08111 2.61480 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -236.7169738 -240.7043723 3.9873985 -236.7167307 1.8334 339.6333 10.0000 -236.7152532 -240.6520468 3.9367936 -236.7168231 1.8334 341.7996 15.0000 -236.7171240 -240.8056613 4.0885373 -236.7168755 1.8334 342.8842 20.0000 -236.7155055 -240.4070634 3.6915580 -236.7168383 1.8334 341.8544 25.0000 -236.7171271 -240.8857937 4.1686666 -236.7168276 1.8334 341.3985 30.0000 -236.7178078 -240.9590211 4.2412133 -236.7169453 1.8334 342.6638 35.0000 -236.7162738 -240.8536863 4.1374125 -236.7169798 1.8334 342.5164 40.0000 -236.7151153 -240.4766530 3.7615377 -236.7168331 1.8334 340.8011 45.0000 -236.7178294 -241.3793722 4.6615428 -236.7168199 1.8334 341.8479 50.0000 -236.7177643 -240.9709873 4.2532230 -236.7169421 1.8334 342.1129 55.0000 -245.2171498 -245.2171498 0.0000000 -245.1175607 1.4241 3.7073 60.0000 -245.2171498 -245.2171498 0.0000000 -245.2171498 1.4193 0.0000 60.000000000000000 QUENCHING END FOR TPAR