67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_26.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 = 26 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: 26 2600
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main_MD> Size of nv and nvoiz: 26 2600
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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 = 26
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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> 8.2184493626747082E-002 -5.1199704281401089E-002 -0.26498106155616996 initial drift of cluster / NP1 for coalescence
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init> 0.44511239494169658 0.36744398610228751 0.25906660408155224 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8750486178812666E-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) -0.48136 -0.13995 0.36193
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force_rgl> df(natom) 0.50861 0.14679 -1.08330
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preparo> THERMALIZATION PROCESS AT 305.42131153511752
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -61.111801976476457 1.7368336725361280 -62.848635649012586 3.9870590669830944E-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) 1.12025 0.59758 1.57639
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force_rgl> df(natom) 1.38852 0.19371 1.07061
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -61.1112134 -62.7093599 1.5981465 -61.1115669 1.7762 456.2841
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10.0000 -61.1125844 -62.9101914 1.7976069 -61.1116391 1.7762 458.2398
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15.0000 -61.1122312 -62.7914321 1.6792009 -61.1116179 1.7762 454.6850
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20.0000 -61.1120569 -62.8102805 1.6982236 -61.1117096 1.7762 457.8646
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25.0000 -61.1120142 -62.8129315 1.7009174 -61.1116264 1.7762 453.6149
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30.0000 -61.1128394 -63.1373173 2.0244778 -61.1116556 1.7762 458.0643
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35.0000 -61.1116083 -62.9146558 1.8030475 -61.1116394 1.7762 459.3559
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40.0000 -61.1120596 -62.8668948 1.7548352 -61.1116761 1.7762 461.0679
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45.0000 -61.1122498 -62.8169345 1.7046847 -61.1116201 1.7762 452.4448
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50.0000 -61.1114000 -62.5347604 1.4233604 -61.1115377 1.7762 454.6687
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55.0000 -64.0677181 -64.0677182 0.0000000 -63.9800513 1.4493 5.6040
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60.0000 -64.0677183 -64.0677183 0.0000000 -64.0677183 1.4393 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -64.067718298267735 3.1767375214327535E-013
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