68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_28.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 = 28 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: 28 2800
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main_MD> Size of nv and nvoiz: 28 2800
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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 = 28
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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> -7.7591885219729109E-002 -3.4470153981371050E-002 0.11325448475931056 initial drift of cluster / NP1 for coalescence
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init> 0.28741429951856229 0.38008086577199945 0.26300768887566278 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7609164612087489E-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) -0.99617 -0.35867 -0.87817
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force_rgl> df(natom) 0.30571 -0.65556 1.19504
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preparo> THERMALIZATION PROCESS AT 271.88183858404074
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -67.219632756687943 1.5210830160748183 -68.740715772762755 3.7240103847457456E-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) 1.72903 3.13175 2.08614
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force_rgl> df(natom) -1.51371 -0.63589 -0.42533
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -67.2174937 -68.2358319 1.0183382 -67.2179727 1.6682 305.0438
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10.0000 -67.2177270 -68.3014274 1.0837004 -67.2179805 1.6682 306.8659
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15.0000 -67.2182085 -68.3505266 1.1323180 -67.2179847 1.6682 306.0902
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20.0000 -67.2181708 -68.3467404 1.1285696 -67.2180015 1.6682 305.6181
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25.0000 -67.2181403 -68.2084857 0.9903454 -67.2180291 1.6682 308.9199
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30.0000 -67.2172727 -68.1524714 0.9351987 -67.2179469 1.6682 305.9706
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35.0000 -67.2182322 -68.3622093 1.1439771 -67.2179659 1.6682 305.7669
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40.0000 -67.2175286 -68.1732883 0.9557597 -67.2179399 1.6682 303.8926
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45.0000 -67.2182753 -68.2738696 1.0555944 -67.2179577 1.6682 302.8550
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50.0000 -67.2176231 -68.2822494 1.0646263 -67.2180320 1.6682 303.4292
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55.0000 -69.3681832 -69.3681851 0.0000020 -69.3338149 1.4387 3.4161
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60.0000 -69.3682169 -69.3682170 0.0000000 -69.3682121 1.4350 0.0002
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65.0000 -69.3682170 -69.3682170 0.0000000 -69.3682170 1.4350 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -69.368216963440432 7.6507992233636111E-011
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