71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_44.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 = 44 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: 44 4400
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main_MD> Size of nv and nvoiz: 44 4400
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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 = 44
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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> -8.1144221621623942E-003 -3.2843044071864440E-002 8.4220311997278627E-003 initial drift of cluster / NP1 for coalescence
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init> 0.31002900563552305 0.31014631386402636 0.30138837677034502 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7005888301813099E-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) -1.15401 3.22253 2.24564
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force_rgl> df(natom) 0.09461 -0.28910 -0.04730
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preparo> THERMALIZATION PROCESS AT 1187.0193339086993
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -91.557977312139116 7.2315769407338895 -98.789554252873003 6.6534803087550773E-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) 1.30078 0.04796 1.26635
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force_rgl> df(natom) -0.88266 -0.68516 0.89831
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -91.5613326 -98.6022676 7.0409350 -91.5624062 3.0680 1361.3579
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10.0000 -91.5683315 -100.3114555 8.7431241 -91.5626971 3.0680 1379.5173
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15.0000 -91.5672423 -99.5406442 7.9734019 -91.5630260 3.0680 1403.1040
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20.0000 -91.5644758 -99.3326594 7.7681837 -91.5628156 3.0680 1367.7763
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25.0000 -91.5663213 -99.0672314 7.5009100 -91.5628007 3.0680 1385.5568
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30.0000 -91.5595614 -99.2548186 7.6952572 -91.5633347 3.0679 1419.3042
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35.0000 -91.5614468 -98.4912296 6.9297827 -91.5627198 3.0680 1407.1457
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40.0000 -91.5702851 -99.2560040 7.6857189 -91.5627499 3.0680 1391.3525
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45.0000 -91.5640496 -100.5931319 9.0290823 -91.5631575 3.0679 1404.6246
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50.0000 -91.5587794 -98.8702946 7.3115152 -91.5629741 3.0680 1398.6303
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55.0000 -110.1477467 -110.1540604 0.0063138 -109.2899059 1.6456 26.8005
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60.0000 -111.0591833 -111.0823493 0.0231660 -110.7962601 1.5248 3.1373
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65.0000 -111.1389117 -111.1390081 0.0000964 -111.1293929 1.4980 0.2291
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70.0000 -111.1586284 -111.1586698 0.0000414 -111.1472797 1.4966 0.0667
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75.0000 -111.1589646 -111.1589647 0.0000000 -111.1589305 1.4957 0.0009
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80.0000 -111.1589653 -111.1589653 0.0000000 -111.1589651 1.4957 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -111.15896528703509 6.8215059820644636E-008
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