68 lines
4.5 KiB
Plaintext
68 lines
4.5 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> 0.17554267004437207 7.1291739122024467E-002 -9.6665666674069381E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31877721852627544 0.32366010733164485 0.27861045374876825 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9414959530993337E-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) 0.03257 1.48599 0.07843
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force_rgl> df(natom) 2.77795 -1.10363 -0.01151
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preparo> THERMALIZATION PROCESS AT 327.22256660548572
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -139.28230818509468 2.5391869031232308 -141.82149508821792 3.8010880208015185E-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) 1.15068 -0.91078 -0.17740
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force_rgl> df(natom) -0.70423 -0.41770 -0.41008
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -139.2820781 -141.9102247 2.6281466 -139.2817808 1.7707 356.5025
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10.0000 -139.2822323 -142.0458247 2.7635924 -139.2817216 1.7707 355.1025
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15.0000 -139.2811181 -141.8269890 2.5458710 -139.2819242 1.7707 361.9022
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20.0000 -139.2825193 -141.7219032 2.4393839 -139.2818150 1.7707 361.5114
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25.0000 -139.2808493 -141.8356708 2.5548215 -139.2817672 1.7707 358.9035
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30.0000 -139.2828216 -142.1501651 2.8673434 -139.2817892 1.7707 355.7323
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35.0000 -139.2818322 -142.2064937 2.9246615 -139.2817810 1.7707 358.2898
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40.0000 -139.2816858 -141.7847188 2.5030330 -139.2817625 1.7707 361.9999
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45.0000 -139.2816984 -141.7648311 2.4831326 -139.2817706 1.7707 358.0423
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50.0000 -139.2806917 -141.7021918 2.4215001 -139.2817346 1.7707 355.6752
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55.0000 -144.5835853 -144.5841792 0.0005939 -144.5010141 1.4141 4.5289
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60.0000 -144.6787348 -144.6787348 0.0000000 -144.6624593 1.4031 0.3016
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65.0000 -144.6787348 -144.6787348 0.0000000 -144.6787348 1.4020 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -144.67873483326457 1.1008530369980679E-024
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