67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_38.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 = 38 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: 38 3800
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main_MD> Size of nv and nvoiz: 38 3800
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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 = 38
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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> 0.16536113997543522 -2.5722826389541802E-002 -0.20301905425214153 initial drift of cluster / NP1 for coalescence
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init> 0.37568818929269715 0.32067522386841185 0.24214375178572048 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8252045161057679E-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) -1.12878 0.68486 1.22829
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force_rgl> df(natom) 3.12123 -3.65402 2.21670
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preparo> THERMALIZATION PROCESS AT 289.13632077065574
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -93.313880489871323 1.3067276755982102 -94.620608165469534 3.6403211529118532E-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) 0.73699 -0.35756 -0.26582
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force_rgl> df(natom) 1.49921 0.74412 1.32836
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -93.3138926 -94.5131581 1.1992656 -93.3140441 1.6621 251.5985
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10.0000 -93.3142624 -94.5021682 1.1879058 -93.3141746 1.6620 251.6500
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15.0000 -93.3142669 -94.4665258 1.1522589 -93.3141350 1.6620 251.8078
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20.0000 -93.3142478 -94.5935336 1.2792858 -93.3141335 1.6620 254.6858
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25.0000 -93.3141952 -94.5423614 1.2281662 -93.3140798 1.6620 248.1488
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30.0000 -93.3131373 -94.4706092 1.1574719 -93.3140864 1.6620 254.8200
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35.0000 -93.3145823 -94.6088387 1.2942564 -93.3141125 1.6620 251.8196
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40.0000 -93.3137007 -94.5049952 1.1912945 -93.3140898 1.6620 249.0956
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45.0000 -93.3142049 -94.6979988 1.3837939 -93.3140894 1.6620 253.0107
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50.0000 -93.3141282 -94.6143658 1.3002376 -93.3141451 1.6620 253.7646
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55.0000 -95.9102213 -95.9102216 0.0000003 -95.8708556 1.4358 2.7590
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60.0000 -95.9102239 -95.9102239 0.0000000 -95.9102236 1.4324 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -95.910223861696210 1.9082892159466757E-009
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