74 lines
5.1 KiB
Plaintext
74 lines
5.1 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_56.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 = 56 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: 56 5600
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main_MD> Size of nv and nvoiz: 56 5600
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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 = 56
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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> 2.9262881361253181E-002 -4.2383091655394320E-002 4.0487454716061477E-003 initial drift of cluster / NP1 for coalescence
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init> 0.30646721451176606 0.28510467892171193 0.30293342957592267 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7021459894465971E-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) -1.77893 -4.23960 -2.67756
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force_rgl> df(natom) -3.52309 -4.42336 -1.16931
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preparo> THERMALIZATION PROCESS AT 1188.9019247486824
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -121.18068898907599 9.5417440748408549 -130.72243306391684 6.4412943378913256E-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) -2.34561 -0.99046 -1.38356
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force_rgl> df(natom) 5.49164 2.60437 1.05555
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -121.1837997 -129.9341705 8.7503708 -121.1830117 3.0072 1262.8418
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10.0000 -121.1797075 -130.0044533 8.8247457 -121.1831462 3.0072 1276.1176
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15.0000 -121.1839960 -129.1961971 8.0122011 -121.1825443 3.0072 1199.9745
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20.0000 -121.1828416 -130.2781687 9.0953271 -121.1824861 3.0072 1213.7813
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25.0000 -121.1791256 -129.3709099 8.1917843 -121.1827533 3.0072 1233.9374
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30.0000 -121.1859462 -130.8619779 9.6760317 -121.1826282 3.0072 1217.7819
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35.0000 -121.1851574 -131.3118006 10.1266433 -121.1827690 3.0072 1256.6678
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40.0000 -121.1899407 -132.1679203 10.9779796 -121.1827258 3.0072 1199.1856
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45.0000 -121.1788645 -129.5902875 8.4114230 -121.1824670 3.0072 1239.8365
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50.0000 -121.1763409 -129.5068119 8.3304710 -121.1829930 3.0072 1260.9976
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55.0000 -142.0130817 -142.0156780 0.0025964 -141.2373038 1.6371 22.6868
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60.0000 -142.4888948 -142.4980038 0.0091090 -142.1147872 1.5772 1.3327
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65.0000 -142.8241184 -142.8248982 0.0007798 -142.6212276 1.5426 0.8723
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70.0000 -142.8706701 -142.8723194 0.0016493 -142.8509826 1.5269 0.1295
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75.0000 -142.9841397 -142.9841514 0.0000116 -142.9505963 1.5201 0.3186
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80.0000 -142.9843781 -142.9843807 0.0000026 -142.9843149 1.5178 0.0006
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85.0000 -142.9844142 -142.9844150 0.0000007 -142.9844010 1.5177 0.0001
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90.0000 -142.9844254 -142.9844255 0.0000001 -142.9844213 1.5177 0.0000
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95.0000 -142.9844286 -142.9844286 0.0000000 -142.9844274 1.5177 0.0000
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95.000000000000000 QUENCHING END FOR TPAR<TMIN -142.98442855376538 5.0061294077357911E-006
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