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_71.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 = 71 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: 71 7100
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main_MD> Size of nv and nvoiz: 71 7100
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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 = 71
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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> 2.0260592748902968E-002 -1.0154090704947700E-002 5.4456004244491818E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28349609608203491 0.32030329123027634 0.31735670387250925 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6409233279175871E-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) -3.17451 -0.44764 0.11016
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force_rgl> df(natom) -2.41735 1.55870 3.93054
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preparo> THERMALIZATION PROCESS AT 1148.6783245228141
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -153.36935072218998 12.583291370723483 -165.95264209291346 6.9332047289038861E-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) 1.05878 -0.42314 0.20523
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force_rgl> df(natom) 1.23825 -1.29477 1.65203
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -153.3619965 -164.5345713 11.1725748 -153.3638687 3.2710 1279.6768
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10.0000 -153.3611323 -165.7634778 12.4023455 -153.3643347 3.2710 1306.1494
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15.0000 -153.3665732 -167.5501743 14.1836011 -153.3642362 3.2710 1301.9280
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20.0000 -153.3586412 -163.1931939 9.8345527 -153.3640537 3.2710 1289.2091
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25.0000 -153.3697724 -165.6768946 12.3071223 -153.3640142 3.2710 1300.4572
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30.0000 -153.3585865 -165.6076724 12.2490859 -153.3638816 3.2710 1274.9042
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35.0000 -153.3629682 -164.7392489 11.3762807 -153.3644603 3.2710 1305.6238
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40.0000 -153.3664464 -164.8916050 11.5251587 -153.3638846 3.2710 1280.7889
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45.0000 -153.3582911 -164.8553217 11.4970307 -153.3638971 3.2710 1291.1038
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50.0000 -153.3626105 -164.9650073 11.6023968 -153.3638425 3.2710 1273.4778
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55.0000 -180.7667486 -180.8897492 0.1230005 -178.7522854 1.7903 23.2595
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60.0000 -181.6376181 -181.6429514 0.0053333 -181.4636757 1.6322 1.3650
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65.0000 -182.0538209 -182.0539620 0.0001411 -181.9563039 1.6035 0.7844
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70.0000 -182.1165398 -182.1172553 0.0007156 -182.0736096 1.5966 0.1196
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75.0000 -182.3081817 -182.3092030 0.0010213 -182.1763008 1.5906 0.4067
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80.0000 -182.3155383 -182.3155386 0.0000003 -182.3146320 1.5826 0.0113
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85.0000 -182.3155439 -182.3155439 0.0000000 -182.3155429 1.5825 0.0000
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85.000000000000000 QUENCHING END FOR TPAR<TMIN -182.31554393551795 2.5511383937367204E-007
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