71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_66.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 = 66 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: 66 6600
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main_MD> Size of nv and nvoiz: 66 6600
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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 = 66
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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> 3.6241124567119698E-002 -2.6803920504576050E-002 5.3076677481693244E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27459172162924705 0.31440891309046987 0.29988626277224761 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7285181987076221E-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) -3.82525 3.78968 2.13140
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force_rgl> df(natom) 1.54783 1.51886 -0.64197
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preparo> THERMALIZATION PROCESS AT 1210.0870334560232
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -148.41536025377252 5.8525424629700371 -154.26790271674255 6.0777390039409005E-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) 0.51286 1.33675 0.79447
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force_rgl> df(natom) -2.14014 2.97583 -2.14537
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -148.4230458 -158.1399251 9.7168793 -148.4209813 2.8337 1009.7134
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10.0000 -148.4158675 -156.7697787 8.3539112 -148.4214411 2.8337 1022.8165
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15.0000 -148.4177357 -156.3698326 7.9520968 -148.4208657 2.8337 987.5066
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20.0000 -148.4197506 -156.9698434 8.5500928 -148.4211528 2.8337 1012.8074
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25.0000 -148.4180049 -156.8417654 8.4237605 -148.4212552 2.8337 1005.9719
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30.0000 -148.4219551 -156.5406867 8.1187316 -148.4210729 2.8337 983.1842
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35.0000 -148.4241257 -156.4717453 8.0476195 -148.4212248 2.8337 995.8226
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40.0000 -148.4208368 -157.4315003 9.0106635 -148.4211838 2.8337 1012.6584
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45.0000 -148.4222660 -157.0810224 8.6587565 -148.4214166 2.8337 1014.5029
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50.0000 -148.4223341 -156.6763251 8.2539910 -148.4214550 2.8337 998.3700
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55.0000 -168.7901462 -168.8220283 0.0318821 -167.6219055 1.6580 17.9867
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60.0000 -169.1349090 -169.1351299 0.0002209 -169.0650663 1.5697 0.7775
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65.0000 -169.1518329 -169.1522311 0.0003982 -169.1426621 1.5649 0.0322
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70.0000 -169.1631157 -169.1631213 0.0000056 -169.1598854 1.5638 0.0207
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75.0000 -169.1632565 -169.1632566 0.0000001 -169.1632258 1.5636 0.0003
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80.0000 -169.1632582 -169.1632582 0.0000000 -169.1632578 1.5636 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -169.16325821376702 3.7166239648537475E-007
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