72 lines
4.9 KiB
Plaintext
72 lines
4.9 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_63.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 = 63 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: 63 6300
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main_MD> Size of nv and nvoiz: 63 6300
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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 = 63
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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> 3.6895225509728527E-002 -1.3764117764676172E-002 1.9026058283325296E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27746206699570702 0.29758454401988432 0.28801109563770744 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5511684557980381E-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) 2.56873 0.65451 -0.97937
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force_rgl> df(natom) 2.11894 2.51529 1.31383
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preparo> THERMALIZATION PROCESS AT 1092.1633443739934
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -137.88090950494603 10.217465048846012 -148.09837455379204 6.4674351473335812E-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) 0.43294 -3.01306 -2.26815
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force_rgl> df(natom) -2.90237 -0.52689 0.14092
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -137.8913924 -148.1982757 10.3068833 -137.8806312 3.0297 1171.2834
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10.0000 -137.8801475 -148.7440720 10.8639245 -137.8803550 3.0297 1160.8107
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15.0000 -137.8816850 -146.7365883 8.8549033 -137.8807318 3.0297 1174.5811
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20.0000 -137.8874296 -148.1777600 10.2903304 -137.8804531 3.0297 1130.4857
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25.0000 -137.8806354 -146.8893026 9.0086672 -137.8802458 3.0298 1118.0051
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30.0000 -137.8770969 -147.4846500 9.6075531 -137.8805998 3.0297 1208.7428
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35.0000 -137.8845555 -148.1395065 10.2549510 -137.8805912 3.0297 1173.4044
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40.0000 -137.8751430 -146.0039960 8.1288530 -137.8805638 3.0297 1184.3390
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45.0000 -137.8743852 -146.0904938 8.2161086 -137.8806061 3.0297 1166.3445
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50.0000 -137.8780338 -147.5429394 9.6649056 -137.8808973 3.0297 1178.5834
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55.0000 -160.6318132 -160.6580542 0.0262410 -159.6165125 1.6569 20.8395
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60.0000 -161.3644385 -161.3812079 0.0167693 -161.0586479 1.5658 1.7516
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65.0000 -161.6021435 -161.6032464 0.0011030 -161.5559572 1.5344 0.4759
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70.0000 -161.7252713 -161.7270084 0.0017371 -161.6554416 1.5281 0.2618
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75.0000 -161.8163834 -161.8163854 0.0000020 -161.7872140 1.5198 0.2333
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80.0000 -161.8164016 -161.8164016 0.0000000 -161.8163994 1.5180 0.0000
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85.0000 -161.8164016 -161.8164016 0.0000000 -161.8164016 1.5180 0.0000
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85.000000000000000 QUENCHING END FOR TPAR<TMIN -161.81640159018849 8.0345596433693318E-011
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