71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_79.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 = 79 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: 79 7900
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main_MD> Size of nv and nvoiz: 79 7900
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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 = 79
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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> 9.7177438862236412E-002 -4.0923145555755581E-002 -0.11883074404609793 initial drift of cluster / NP1 for coalescence
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init> 0.34814164910265510 0.35965449091253682 0.31735672604654402 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8658042791461023E-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) 1.86290 0.63094 -1.62138
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force_rgl> df(natom) 3.75508 -1.55920 -0.42981
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preparo> THERMALIZATION PROCESS AT 303.28822991072678
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -199.43496840743177 2.9265494907772633 -202.36151789820903 3.8706568133250194E-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) 0.10048 0.20042 -0.14968
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force_rgl> df(natom) 0.38059 -2.59567 -0.83527
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -199.4386259 -203.2848773 3.8462514 -199.4368493 1.8257 333.1655
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10.0000 -199.4363521 -202.5551163 3.1187641 -199.4368396 1.8257 331.2782
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15.0000 -199.4364901 -202.7203814 3.2838913 -199.4369414 1.8257 333.0589
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20.0000 -199.4367513 -202.6038393 3.1670880 -199.4369825 1.8257 334.9013
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25.0000 -199.4366915 -202.8655394 3.4288479 -199.4369331 1.8257 333.9801
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30.0000 -199.4361025 -202.6700764 3.2339740 -199.4368474 1.8257 331.4048
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35.0000 -199.4373970 -203.0189918 3.5815948 -199.4368284 1.8257 329.7524
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40.0000 -199.4373135 -202.9127011 3.4753875 -199.4369148 1.8257 329.9462
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45.0000 -199.4371297 -202.7963696 3.3592399 -199.4370692 1.8257 334.9200
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50.0000 -199.4373900 -202.8643253 3.4269353 -199.4369622 1.8257 326.3769
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55.0000 -206.3719633 -206.3719932 0.0000299 -206.2744739 1.4543 3.7382
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60.0000 -206.3954870 -206.3981558 0.0026688 -206.3755461 1.4488 0.0415
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65.0000 -206.4562246 -206.4588759 0.0026513 -206.4185589 1.4465 0.1010
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70.0000 -206.5526620 -206.5526799 0.0000179 -206.5315619 1.4403 0.1500
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75.0000 -206.5528708 -206.5528709 0.0000001 -206.5528349 1.4392 0.0003
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80.0000 -206.5528718 -206.5528718 0.0000000 -206.5528716 1.4392 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -206.55287184785595 8.4353625230416578E-008
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