67 lines
4.4 KiB
Plaintext
67 lines
4.4 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_89.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 89 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 89 8900
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main_MD> Size of nv and nvoiz: 89 8900
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 89
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 0.10367142874631520 -4.2363555829063822E-002 -0.12025473529737545 initial drift of cluster / NP1 for coalescence
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init> 0.32913915229620982 0.35018510218859544 0.33374841171793518 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.05507 -1.68832 0.38617
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force_rgl> df(natom) 1.01848 0.56158 0.62103
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preparo> THERMALIZATION PROCESS AT 307.75197617417552
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -225.12163367743540 4.2890312493804066 -229.41066492681580 3.9515289970274347E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.52747 2.06455 1.70923
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force_rgl> df(natom) 0.80076 0.98623 0.05603
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -225.1205398 -229.4903628 4.3698231 -225.1194352 1.8777 359.6270
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10.0000 -225.1218415 -229.7984326 4.6765911 -225.1192857 1.8777 358.3219
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15.0000 -225.1199475 -229.1169884 3.9970409 -225.1192650 1.8777 360.0825
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20.0000 -225.1182182 -228.9522807 3.8340625 -225.1192199 1.8777 357.6650
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25.0000 -225.1197422 -229.2915032 4.1717610 -225.1193143 1.8777 360.1759
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30.0000 -225.1199029 -229.4964502 4.3765473 -225.1193127 1.8777 360.2328
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35.0000 -225.1171789 -228.9987348 3.8815560 -225.1192254 1.8777 358.5448
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40.0000 -225.1190083 -229.6548478 4.5358395 -225.1192153 1.8777 356.3305
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45.0000 -225.1183234 -229.3425397 4.2242163 -225.1192652 1.8777 360.3700
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50.0000 -225.1206314 -229.6725742 4.5519428 -225.1193116 1.8777 361.3508
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55.0000 -233.7166223 -233.7166228 0.0000005 -233.6140679 1.4516 3.8320
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60.0000 -233.7166264 -233.7166264 0.0000000 -233.7166259 1.4464 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -233.71662639714177 1.4266154255868505E-008
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