73 lines
5.0 KiB
Plaintext
73 lines
5.0 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_68.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 = 68 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: 68 6800
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main_MD> Size of nv and nvoiz: 68 6800
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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 = 68
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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> 3.5776538252956916E-002 -1.1614993555545287E-002 3.8003365594373908E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28891142686652121 0.31364914598426052 0.30238599075487427 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6266482522790723E-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) 0.68174 -2.10151 -1.59884
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force_rgl> df(natom) 2.88962 -4.95324 3.14064
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preparo> THERMALIZATION PROCESS AT 1139.0196657160152
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -147.23271950000029 12.658272364702073 -159.89099186470236 6.7925453355303954E-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) -0.45731 -0.23915 -0.63610
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force_rgl> df(natom) -1.36309 -1.45160 -1.31823
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -147.2379914 -158.5100653 11.2720739 -147.2371419 3.2031 1285.3968
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10.0000 -147.2347927 -158.1415451 10.9067524 -147.2377231 3.2030 1337.0378
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15.0000 -147.2336970 -157.6485120 10.4148150 -147.2373207 3.2031 1308.9753
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20.0000 -147.2344762 -158.8884056 11.6539294 -147.2377637 3.2030 1339.7668
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25.0000 -147.2348575 -159.3402776 12.1054201 -147.2376820 3.2030 1335.3989
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30.0000 -147.2311411 -158.1867235 10.9555824 -147.2375355 3.2030 1334.1677
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35.0000 -147.2247837 -158.3921994 11.1674156 -147.2377098 3.2030 1310.0591
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40.0000 -147.2388650 -160.4070500 13.1681850 -147.2375982 3.2030 1326.2749
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45.0000 -147.2397268 -158.5441906 11.3044639 -147.2375610 3.2030 1333.6908
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50.0000 -147.2370788 -158.9448316 11.7077528 -147.2378197 3.2030 1316.7332
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55.0000 -173.6661412 -173.6813934 0.0152522 -172.7310020 1.6728 20.9284
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60.0000 -174.0190622 -174.0195320 0.0004698 -173.8694742 1.6045 0.6360
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65.0000 -174.0561828 -174.0564392 0.0002564 -174.0389233 1.5943 0.0627
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70.0000 -174.1126020 -174.1166787 0.0040767 -174.0700625 1.5924 0.1185
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75.0000 -174.9033066 -174.9099495 0.0066429 -174.3790153 1.5739 1.6833
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80.0000 -175.8390808 -175.8391114 0.0000307 -175.6158946 1.4997 1.8938
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85.0000 -175.8392684 -175.8392684 0.0000000 -175.8392487 1.4862 0.0003
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90.0000 -175.8392684 -175.8392684 0.0000000 -175.8392684 1.4862 0.0000
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90.000000000000000 QUENCHING END FOR TPAR<TMIN -175.83926837760279 5.6516044048691037E-011
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