75 lines
5.2 KiB
Plaintext
75 lines
5.2 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_95.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 = 95 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: 95 9500
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main_MD> Size of nv and nvoiz: 95 9500
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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 = 95
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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> 3.3700959425696009E-002 -2.3667652610168868E-002 6.7808454515116745E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30553338855524348 0.31689007409186593 0.29594649738752482 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5866971739941561E-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) -0.23619 0.60579 -0.24629
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force_rgl> df(natom) -1.75598 0.29641 -2.98736
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preparo> THERMALIZATION PROCESS AT 1113.1576352771037
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -216.59078407399619 12.693741453723700 -229.28452552771989 6.4276047060434350E-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) -0.07729 -0.06917 -1.91517
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force_rgl> df(natom) -1.90342 -1.88425 -2.76269
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -216.5747775 -228.1611260 11.5863484 -216.5790843 3.0581 1049.7367
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10.0000 -216.5769635 -228.5568821 11.9799186 -216.5795378 3.0581 1050.5359
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15.0000 -216.5719903 -228.4120282 11.8400379 -216.5789380 3.0582 1045.1813
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20.0000 -216.5744579 -229.4837995 12.9093416 -216.5787680 3.0582 1027.6382
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25.0000 -216.5851429 -230.6831469 14.0980040 -216.5788011 3.0582 1023.2515
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30.0000 -216.5764922 -229.4986718 12.9221796 -216.5792865 3.0581 1040.6263
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35.0000 -216.5791254 -229.4290590 12.8499336 -216.5790167 3.0582 1042.2132
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40.0000 -216.5773013 -230.9102437 14.3329423 -216.5786911 3.0582 1018.6207
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45.0000 -216.5762447 -229.2378962 12.6616515 -216.5791926 3.0581 1048.3243
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50.0000 -216.5759854 -228.8459344 12.2699490 -216.5794758 3.0581 1067.1355
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55.0000 -247.2996971 -247.3071971 0.0074999 -245.9451411 1.6477 18.7680
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60.0000 -247.4187030 -247.4271735 0.0084705 -247.3620815 1.5796 0.1816
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65.0000 -247.6868932 -247.7088619 0.0219686 -247.5900522 1.5687 0.3756
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70.0000 -248.2275206 -248.2283901 0.0008695 -248.0626480 1.5460 0.7977
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75.0000 -248.2354043 -248.2355696 0.0001653 -248.2334271 1.5378 0.0088
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80.0000 -248.2434631 -248.2434786 0.0000154 -248.2404848 1.5374 0.0102
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85.0000 -248.2441322 -248.2441370 0.0000048 -248.2438834 1.5373 0.0007
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90.0000 -248.2442592 -248.2442599 0.0000007 -248.2442143 1.5373 0.0001
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95.0000 -248.2442766 -248.2442767 0.0000001 -248.2442706 1.5373 0.0000
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100.0000 -248.2442789 -248.2442789 0.0000000 -248.2442781 1.5373 0.0000
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100.00000000000000 QUENCHING END FOR TPAR<TMIN -248.24427885498176 9.2025621274978973E-007
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