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_99.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 = 99 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: 99 9900
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main_MD> Size of nv and nvoiz: 99 9900
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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 = 99
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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> 2.8336640832198702E-002 -9.5947231892178405E-003 4.4503056426465348E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29986069089291889 0.31565503360469427 0.29846070301647498 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6218773908596505E-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) 7.58530 -4.75990 3.84515
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force_rgl> df(natom) 0.02938 1.84554 1.97731
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preparo> THERMALIZATION PROCESS AT 1132.8138022180146
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -223.18947708740154 15.876293490823159 -239.06577057822469 6.7345917613156306E-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) -1.22098 0.10736 -1.57088
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force_rgl> df(natom) -5.93894 -4.63068 -4.41617
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -223.1843985 -236.3865908 13.2021923 -223.1871288 3.2178 1090.7550
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10.0000 -223.1835668 -236.3657039 13.1821371 -223.1872394 3.2178 1101.2352
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15.0000 -223.1895819 -239.7901336 16.6005518 -223.1872656 3.2178 1106.7687
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20.0000 -223.1883279 -236.7649774 13.5766495 -223.1874506 3.2178 1096.4438
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25.0000 -223.1905144 -237.3170973 14.1265828 -223.1875793 3.2178 1114.0458
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30.0000 -223.1929359 -238.1543957 14.9614598 -223.1871471 3.2178 1098.1065
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35.0000 -223.1817951 -235.9923271 12.8105321 -223.1878905 3.2178 1141.1739
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40.0000 -223.1818233 -237.8324529 14.6506295 -223.1877213 3.2178 1142.4398
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45.0000 -223.1889234 -236.2897969 13.1008735 -223.1873478 3.2178 1119.1493
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50.0000 -223.1870320 -236.9194076 13.7323755 -223.1875192 3.2178 1098.3799
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55.0000 -257.0235625 -257.0308837 0.0073212 -255.5353660 1.7063 20.2875
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60.0000 -257.4441864 -257.4447109 0.0005245 -257.2793235 1.6248 0.6855
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65.0000 -257.5478867 -257.5525837 0.0046970 -257.4719750 1.6158 0.1514
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70.0000 -257.7698435 -257.7700210 0.0001774 -257.7049731 1.6049 0.2764
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75.0000 -257.7725514 -257.7725544 0.0000030 -257.7719839 1.6017 0.0030
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80.0000 -257.7727085 -257.7727095 0.0000011 -257.7726407 1.6017 0.0002
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85.0000 -257.7727836 -257.7727841 0.0000005 -257.7727514 1.6017 0.0001
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90.0000 -257.7728095 -257.7728099 0.0000003 -257.7727991 1.6017 0.0000
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95.0000 -257.7728171 -257.7728172 0.0000001 -257.7728142 1.6017 0.0000
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95.000000000000000 QUENCHING END FOR TPAR<TMIN -257.77281709369561 6.0228606454862764E-006
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