82 lines
5.8 KiB
Plaintext
82 lines
5.8 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_98.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 = 98 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: 98 9800
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main_MD> Size of nv and nvoiz: 98 9800
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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 = 98
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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> 2.9717746975798900E-002 -1.5335490337499215E-002 4.8506182116709748E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30273165589740486 0.31561331899772666 0.29991974388029669 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6075269507523685E-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) 0.67878 0.65191 -0.80223
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force_rgl> df(natom) -1.86540 1.26964 0.39377
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preparo> THERMALIZATION PROCESS AT 1123.8630981911360
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -222.36089780324460 11.941440722561763 -234.30233852580636 6.6386385026792041E-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) 6.12669 4.16020 7.86024
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force_rgl> df(natom) 0.44334 0.09757 -0.30654
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -222.3583445 -235.0980439 12.7396993 -222.3611456 3.1397 1070.3726
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10.0000 -222.3530103 -234.5079721 12.1549618 -222.3615231 3.1397 1072.0834
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15.0000 -222.3603784 -236.4152788 14.0549004 -222.3617235 3.1397 1071.1286
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20.0000 -222.3569155 -234.7937221 12.4368066 -222.3619821 3.1397 1096.1055
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25.0000 -222.3604603 -235.8901929 13.5297326 -222.3612539 3.1397 1074.2288
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30.0000 -222.3621915 -235.6522289 13.2900374 -222.3614855 3.1397 1094.3620
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35.0000 -222.3650010 -236.9732052 14.6082041 -222.3613115 3.1397 1069.1225
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40.0000 -222.3651953 -236.1156294 13.7504341 -222.3614182 3.1397 1061.2432
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45.0000 -222.3586990 -235.0323036 12.6736045 -222.3617414 3.1397 1077.1650
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50.0000 -222.3620409 -235.8431633 13.4811223 -222.3615657 3.1397 1067.4603
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55.0000 -255.1348723 -255.1443705 0.0094982 -253.4826025 1.6756 19.8823
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60.0000 -255.4187927 -255.4214861 0.0026935 -255.2935086 1.5904 0.3674
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65.0000 -255.4460312 -255.4460554 0.0000242 -255.4414942 1.5835 0.0288
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70.0000 -255.5707889 -255.5726344 0.0018456 -255.4726526 1.5820 0.1827
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75.0000 -255.6786634 -255.6849407 0.0062773 -255.5901247 1.5765 0.1924
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80.0000 -255.8558877 -255.8570377 0.0011500 -255.8042057 1.5664 0.2031
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85.0000 -255.9312728 -255.9316548 0.0003819 -255.9076874 1.5615 0.1096
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90.0000 -256.2188076 -256.2247771 0.0059695 -256.0427498 1.5552 0.4984
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95.0000 -256.5693091 -256.5701291 0.0008200 -256.4020084 1.5383 0.5483
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100.0000 -256.5898977 -256.5903629 0.0004653 -256.5809145 1.5299 0.0244
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105.0000 -256.7764832 -256.7868898 0.0104065 -256.6245330 1.5278 0.3131
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110.0000 -256.8446818 -256.8447341 0.0000523 -256.8367255 1.5178 0.0680
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115.0000 -256.8549604 -256.8559197 0.0009593 -256.8472070 1.5173 0.0179
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120.0000 -256.9014984 -256.9016354 0.0001370 -256.8866334 1.5155 0.0635
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125.0000 -256.9121459 -256.9122063 0.0000603 -256.9073519 1.5145 0.0137
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130.0000 -256.9126960 -256.9126962 0.0000002 -256.9126021 1.5143 0.0006
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135.0000 -256.9126975 -256.9126975 0.0000000 -256.9126973 1.5143 0.0000
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135.00000000000000 QUENCHING END FOR TPAR<TMIN -256.91269753319796 2.7331847268047997E-008
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