70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_78.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 = 78 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: 78 7800
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main_MD> Size of nv and nvoiz: 78 7800
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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 = 78
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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> 1.2611867371902554E-002 5.8520657670032301E-003 6.6295796995908388E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27048220617017771 0.31653100451205829 0.31711752960217549 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7145797641292217E-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) 2.66613 1.46830 0.16210
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force_rgl> df(natom) -0.64208 -0.88425 -1.97135
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preparo> THERMALIZATION PROCESS AT 1193.5773199996734
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -171.58981014507177 13.311542836775324 -184.90135298184708 6.7789442815954781E-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) 1.09824 1.25199 0.80780
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force_rgl> df(natom) -2.24832 -0.88755 0.02147
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -171.5923433 -183.5701937 11.9778504 -171.5901938 3.2050 1232.4766
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10.0000 -171.5887688 -183.4680522 11.8792834 -171.5902721 3.2050 1234.4320
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15.0000 -171.5911247 -184.1530094 12.5618847 -171.5905286 3.2050 1234.4960
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20.0000 -171.5926677 -184.7854747 13.1928070 -171.5902465 3.2050 1226.1837
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25.0000 -171.5919690 -184.5180695 12.9261005 -171.5902382 3.2050 1205.3160
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30.0000 -171.5903287 -183.6872938 12.0969652 -171.5903671 3.2050 1219.8278
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35.0000 -171.5856457 -185.4384773 13.8528316 -171.5905771 3.2050 1286.4612
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40.0000 -171.5880502 -183.6270915 12.0390413 -171.5903510 3.2050 1247.3008
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45.0000 -171.5943286 -183.2908251 11.6964965 -171.5902278 3.2050 1234.6126
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50.0000 -171.5901009 -184.6052469 13.0151460 -171.5906030 3.2050 1262.9065
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55.0000 -199.6306153 -199.6427927 0.0121774 -198.3043996 1.7417 21.1514
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60.0000 -200.1804941 -200.1976600 0.0171659 -199.8348279 1.6579 0.9588
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65.0000 -200.8611162 -200.8611263 0.0000102 -200.6581802 1.6128 1.1889
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70.0000 -200.8612225 -200.8612228 0.0000002 -200.8611993 1.6016 0.0001
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75.0000 -200.8612259 -200.8612260 0.0000000 -200.8612250 1.6016 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -200.86122594553822 7.3012205885833976E-007
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