69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_36.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 = 36 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: 36 3600
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main_MD> Size of nv and nvoiz: 36 3600
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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 = 36
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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> 0.15939332030210332 -5.7917139379415040E-002 -0.23350727009368910 initial drift of cluster / NP1 for coalescence
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init> 0.39544482711283718 0.31784873580197598 0.23736774923040393 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9971039134319452E-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) -0.06215 -1.46152 1.07492
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force_rgl> df(natom) -1.78202 -1.04489 1.87787
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preparo> THERMALIZATION PROCESS AT 345.89611054347193
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -87.634358221275079 1.5118000617137208 -89.146158282988793 3.7419908255944005E-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) 1.32854 1.02350 1.41248
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force_rgl> df(natom) 2.47205 1.00108 1.23522
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -87.6333934 -88.8590930 1.2256996 -87.6336877 1.7029 302.1113
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10.0000 -87.6331784 -89.0899067 1.4567282 -87.6337790 1.7029 311.0640
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15.0000 -87.6340952 -89.2129223 1.5788270 -87.6337880 1.7029 305.3854
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20.0000 -87.6335811 -89.0058749 1.3722938 -87.6337044 1.7029 297.7479
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25.0000 -87.6341945 -89.3059491 1.6717545 -87.6337790 1.7029 305.0960
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30.0000 -87.6339901 -89.1429553 1.5089652 -87.6337843 1.7029 310.2855
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35.0000 -87.6327172 -88.7116864 1.0789692 -87.6337104 1.7029 309.7347
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40.0000 -87.6338337 -89.0987001 1.4648664 -87.6337897 1.7029 302.1030
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45.0000 -87.6339309 -89.1984533 1.5645224 -87.6337689 1.7029 309.8920
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50.0000 -87.6336923 -88.9850468 1.3513545 -87.6337067 1.7029 306.8395
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55.0000 -90.5495565 -90.5495755 0.0000190 -90.4995608 1.4400 3.6080
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60.0000 -90.5498843 -90.5498848 0.0000005 -90.5498046 1.4354 0.0013
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65.0000 -90.5498912 -90.5498912 0.0000000 -90.5498896 1.4354 0.0000
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70.0000 -90.5498914 -90.5498914 0.0000000 -90.5498913 1.4354 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -90.549891374144750 3.4750935654532316E-008
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