vibration frequency of H2
jia... at vt.edu
jia... at vt.edu
Tue Mar 7 21:03:24 UTC 2017
William,
Thank you for sharing the link.
I used one example vibration analysis of CH3OH. I did geometry optimization
firstly then vibration analysis.
The frequency I calculated is
342.851689 1039.576172 1096.878397
1140.517832 1347.932077 1425.993903
1450.918873 1465.520369 2918.957166
2974.601430 3047.125055 3729.013462
But when I add &MODE_SELECTIVE SECTION:
&MODE_SELECTIVE
&INVOLVED_ATOMS
INVOLVED_ATOMS 1 2 3 4 5 6
&END INVOLVED_ATOMS
&END MODE_SELECTIVE
The frequency I get as following:
133.836770
136.627994
276.056147
374.890424
562.786370
724.098299
1040.119018
1107.515291
1148.009483
1350.244270
1425.916857
1450.335274
1464.896433
2918.750709
2974.309017
3047.161392
3729.107691
I get more modes when using &MODE_SELECTIVE. I have attached the output
files.
On Monday, March 6, 2017 at 4:58:44 PM UTC-5, William Tao wrote:
>
> Try to follow the Task No. 1 in the following link.
>
> https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red?s[]=vibrational
>
>
> Hope it helps.
>
> 在 2017年3月6日星期一 UTC-6上午10:48:47，jia... at vt.edu写道：
>>
>> Dear William,
>>
>> Thank you for responding.
>>
>> I just want to know whether my script is right or not, so I can use it to
>> calculate large system.
>>
>> Jiamin
>>
>> On Monday, March 6, 2017 at 11:32:53 AM UTC-5, William Tao wrote:
>>>
>>> For such diatomic system, you could calculate vibrational frequency by
>>> yourself using finite differentiation.
>>>
>>> 在 2017年3月4日星期六 UTC-6下午10:40:50，jia... at vt.edu写道：
>>>>
>>>> Dear all,
>>>>
>>>> I optimized the H2 system with tighter convergence criteria
>>>> EPS_SCF 1E-8
>>>> MAX_FORCE 5E-5
>>>>
>>>> Then I use following script to calculate the vibration frequency:
>>>>
>>>> &VIBRATIONAL_ANALYSIS
>>>> INTENSITIES
>>>> NPROC_REP 16
>>>> DX 0.001
>>>> &MODE_SELECTIVE
>>>> &INVOLVED_ATOMS
>>>> INVOLVED_ATOMS 1 2
>>>> &END INVOLVED_ATOMS
>>>> &END MODE_SELECTIVE
>>>> &PRINT
>>>> &PROGRAM_RUN_INFO ON
>>>> &END
>>>> &END
>>>> &END
>>>>
>>>> I get the vibration is 429.830 1221.671 2595.744 5189.575
>>>>
>>>>
>>>> But when I delete the &MODE_SELECTIVE session using
>>>> &VIBRATIONAL_ANALYSIS
>>>> INTENSITIES
>>>> NPROC_REP 16
>>>> DX 0.001
>>>> &PRINT
>>>> &PROGRAM_RUN_INFO ON
>>>> &END
>>>> &END
>>>> &END
>>>> I get different vibration 22.484153 22.484154 3556.728838
>>>>
>>>> How does the MODE_selective affects the vibration?
>>>>
>>>> I have attached the input and output files for geometry optimization
>>>> and vibration frequency analysis.
>>>>
>>>> Sorry to bother you and thanks for your help!
>>>> Jiamin Wang
>>>>
>>>>
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DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-03-07 15:44:58.799
***** ** *** *** ** PROGRAM STARTED ON br229
** **** ****** PROGRAM STARTED BY jiamin
***** ** ** ** ** PROGRAM PROCESS ID 10630
**** ** ******* ** PROGRAM STARTED IN /groups/hxin_lab/jiamin/SingleAtom/IR
_example/geop_opt/vib2
CP2K| version string: CP2K version 4.0 (Development Version)
CP2K| source code revision number: git:8fef126
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5
CP2K| libint_max_am=6 max_contr=4 plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jun 2 11:39:03 EDT 2016
CP2K| Program compiled on brlogin1
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Data directory path /home/hxin/blueridge/usr/src/cp2k/cp2k/data
CP2K| Input file name ./MET-1.restart
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./../../GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name MET
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type VIBRATIONAL_ANALYSIS
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 32
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 65917568 65917568 65917568 65917568
MEMORY| MemFree 30128208 30128208 59877832 45003020
MEMORY| Buffers 147268 142776 147268 145022
MEMORY| Cached 25014176 1345600 25014176 13179888
MEMORY| Slab 6945724 857804 6945724 3901764
MEMORY| SReclaimable 233744 95948 233744 164846
MEMORY| MemLikelyFree 55523396 55523396 61462156 58492776
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 2.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 40 0
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 2.00E-07
max_scf 15
No outer loop optimization
step_size 5.00E-01
*******************************************************************************
*******************************************************************************
** **
** # # # # # # ## **
** # # ### # ## ### #### ## # # ### # **
** # # # # # ## # # # # # # ## # # # # **
** ## # # # # # ## # # # # # # # ## # **
** ## # ### # # # ## # ## # # # # ### **
** **
** ## ## # **
** # # # # ### # # # ### ### **
** # # ## # # # # # # ## # ## **
** #### # # # ## # ### ## # ## N. Replicas: 2 **
** # # # # # # ### # ### # ### N. Procs/Rep: 16 **
** ## **
** T. Laino and F. Schiffmann **
** 2008 - 2015 **
*******************************************************************************
*******************************************************************************
REPLICA| layout of the replica grid, number of groups 2
REPLICA| layout of the replica grid, size of each group 16
REPLICA| MPI process to grid (group,rank) correspondence:
( 0 : 0, 0) ( 1 : 0, 1) ( 2 : 0, 2) ( 3 : 0, 3)
( 4 : 0, 4) ( 5 : 0, 5) ( 6 : 0, 6) ( 7 : 0, 7)
( 8 : 0, 8) ( 9 : 0, 9) ( 10 : 0, 10) ( 11 : 0, 11)
( 12 : 0, 12) ( 13 : 0, 13) ( 14 : 0, 14) ( 15 : 0, 15)
( 16 : 1, 0) ( 17 : 1, 1) ( 18 : 1, 2) ( 19 : 1, 3)
( 20 : 1, 4) ( 21 : 1, 5) ( 22 : 1, 6) ( 23 : 1, 7)
( 24 : 1, 8) ( 25 : 1, 9) ( 26 : 1, 10) ( 27 : 1, 11)
( 28 : 1, 12) ( 29 : 1, 13) ( 30 : 1, 14) ( 31 : 1, 15)
VIB| Vibrational Analysis Info
VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X + DX
VIB| Total Energy: -24.085762985
VIB| ATOM X Y Z
VIB| C -0.000577697 0.000022370 -0.000001554
VIB| O 0.000083591 0.000022732 0.000011391
VIB| H 0.000288239 -0.000052017 0.000000092
VIB| H 0.000014386 -0.000037483 -0.000000068
VIB| H 0.000093849 0.000015938 0.000081746
VIB| H 0.000094040 0.000018204 -0.000081775
VIB| REPLICA Nr. 2- Energy and Forces for particle: 1 coordinate: Y + DY
VIB| Total Energy: -24.085763071
VIB| ATOM X Y Z
VIB| C 0.000012606 -0.000415565 -0.000001554
VIB| O -0.000023725 0.000215495 0.000011390
VIB| H -0.000064618 0.000057122 0.000000093
VIB| H 0.000022284 0.000025124 -0.000000067
VIB| H 0.000031550 0.000051724 0.000055629
VIB| H 0.000031741 0.000053989 -0.000055659
VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z + DZ
VIB| Total Energy: -24.085763000
VIB| ATOM X Y Z
VIB| C 0.000004194 0.000014249 -0.000541781
VIB| O -0.000001820 -0.000000580 0.000066351
VIB| H 0.000000385 0.000000901 0.000046869
VIB| H 0.000013641 0.000005256 0.000001265
VIB| H 0.000084701 0.000045335 0.000204630
VIB| H -0.000091348 -0.000075631 0.000219572
VIB| REPLICA Nr. 2- Energy and Forces for particle: 2 coordinate: X + DX
VIB| Total Energy: -24.085762893
VIB| ATOM X Y Z
VIB| C 0.000090076 -0.000007424 -0.000001554
VIB| O -0.000753466 0.000109641 0.000011253
VIB| H -0.000002986 -0.000036224 0.000000093
VIB| H 0.000468619 -0.000091452 -0.000000062
VIB| H -0.000008102 -0.000002438 -0.000010952
VIB| H -0.000007911 -0.000000171 0.000010924
VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y + DY
VIB| Total Energy: -24.085762983
VIB| ATOM X Y Z
VIB| C 0.000027970 0.000231475 -0.000001546
VIB| O 0.000109290 -0.000575867 0.000011370
VIB| H -0.000003337 0.000022831 0.000000093
VIB| H -0.000135796 0.000080032 -0.000000069
VIB| H -0.000002428 0.000014568 -0.000003700
VIB| H -0.000002233 0.000016839 0.000003665
VIB| REPLICA Nr. 2- Energy and Forces for particle: 2 coordinate: Z + DZ
VIB| Total Energy: -24.085763093
VIB| ATOM X Y Z
VIB| C 0.000004610 0.000014508 0.000053405
VIB| O -0.000000166 -0.000001120 -0.000367347
VIB| H 0.000000310 0.000000908 -0.000001527
VIB| H 0.000013506 0.000005272 0.000002199
VIB| H -0.000005616 0.000009723 -0.000015419
VIB| H -0.000001388 -0.000040328 -0.000000018
VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X + DX
VIB| Total Energy: -24.085763119
VIB| ATOM X Y Z
VIB| C 0.000293445 -0.000050577 -0.000001561
VIB| O -0.000005149 -0.000004240 0.000011391
VIB| H -0.000305842 0.000073144 0.000000093
VIB| H 0.000011144 0.000006582 -0.000000068
VIB| H 0.000008069 -0.000018834 -0.000008835
VIB| H 0.000008257 -0.000016569 0.000008812
VIB| REPLICA Nr. 2- Energy and Forces for particle: 3 coordinate: Y + DY
VIB| Total Energy: -24.085763233
VIB| ATOM X Y Z
VIB| C -0.000048480 0.000070790 -0.000001560
VIB| O -0.000038962 0.000021275 0.000011390
VIB| H 0.000072390 -0.000076850 0.000000092
VIB| H 0.000012983 0.000012882 -0.000000068
VIB| H 0.000005828 -0.000020440 -0.000008684
VIB| H 0.000006017 -0.000018175 0.000008661
VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Z + DZ
VIB| Total Energy: -24.085763250
VIB| ATOM X Y Z
VIB| C 0.000004561 0.000014517 0.000045224
VIB| O -0.000001839 -0.000000614 0.000009770
VIB| H 0.000000369 0.000000894 -0.000043653
VIB| H 0.000013648 0.000005256 -0.000000252
VIB| H 0.000021666 -0.000022879 -0.000008288
VIB| H -0.000028661 -0.000007713 0.000007105
VIB| REPLICA Nr. 2- Energy and Forces for particle: 4 coordinate: X + DX
VIB| Total Energy: -24.085763060
VIB| ATOM X Y Z
VIB| C 0.000005379 0.000023119 -0.000001554
VIB| O 0.000451562 -0.000149715 0.000011398
VIB| H -0.000002192 0.000000243 0.000000092
VIB| H -0.000436638 0.000143037 -0.000000075
VIB| H -0.000004250 -0.000014807 -0.000007907
VIB| H -0.000004059 -0.000012540 0.000007879
VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Y + DY
VIB| Total Energy: -24.085763227
VIB| ATOM X Y Z
VIB| C -0.000038131 0.000034414 -0.000001553
VIB| O -0.000098235 0.000074020 0.000011388
VIB| H 0.000001642 0.000008538 0.000000093
VIB| H 0.000151755 -0.000094584 -0.000000066
VIB| H -0.000003805 -0.000017676 -0.000006792
VIB| H -0.000003613 -0.000015409 0.000006762
VIB| REPLICA Nr. 2- Energy and Forces for particle: 4 coordinate: Z + DZ
VIB| Total Energy: -24.085763270
VIB| ATOM X Y Z
VIB| C 0.000004623 0.000014503 -0.000000221
VIB| O -0.000001693 -0.000000657 0.000013655
VIB| H 0.000000314 0.000000913 -0.000000091
VIB| H 0.000013504 0.000005298 -0.000002387
VIB| H -0.000005016 -0.000016177 -0.000008214
VIB| H -0.000001990 -0.000014420 0.000007183
VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: X + DX
VIB| Total Energy: -24.085763219
VIB| ATOM X Y Z
VIB| C 0.000102130 0.000049607 0.000086523
VIB| O -0.000006330 0.000000552 0.000009370
VIB| H 0.000011964 0.000010334 0.000025341
VIB| H 0.000012982 0.000005052 -0.000001485
VIB| H -0.000101087 -0.000057385 -0.000105040
VIB| H -0.000010121 -0.000018723 -0.000004866
VIB| REPLICA Nr. 2- Energy and Forces for particle: 5 coordinate: Y + DY
VIB| Total Energy: -24.085763211
VIB| ATOM X Y Z
VIB| C 0.000036950 0.000082719 0.000060036
VIB| O 0.000012163 0.000030345 0.000037538
VIB| H -0.000002087 -0.000003099 -0.000006353
VIB| H 0.000015264 0.000004014 0.000000186
VIB| H -0.000044564 -0.000104566 -0.000082109
VIB| H -0.000007965 -0.000019851 0.000000511
VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Z + DZ
VIB| Total Energy: -24.085763152
VIB| ATOM X Y Z
VIB| C 0.000093860 0.000077656 0.000210341
VIB| O -0.000005068 0.000003398 0.000003689
VIB| H -0.000000810 -0.000000065 -0.000000479
VIB| H 0.000013442 0.000006178 -0.000000570
VIB| H -0.000100801 -0.000090721 -0.000231015
VIB| H 0.000009145 -0.000006992 0.000027991
VIB| REPLICA Nr. 2- Energy and Forces for particle: 6 coordinate: X + DX
VIB| Total Energy: -24.085763219
VIB| ATOM X Y Z
VIB| C 0.000102116 0.000049602 -0.000089621
VIB| O -0.000006336 0.000000558 0.000013404
VIB| H 0.000011973 0.000010333 -0.000025156
VIB| H 0.000012990 0.000005050 0.000001351
VIB| H -0.000010312 -0.000020989 0.000004837
VIB| H -0.000100884 -0.000055117 0.000105005
VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Y + DY
VIB| Total Energy: -24.085763213
VIB| ATOM X Y Z
VIB| C 0.000036946 0.000082715 -0.000063146
VIB| O 0.000012160 0.000030350 -0.000014758
VIB| H -0.000002085 -0.000003099 0.000006539
VIB| H 0.000015267 0.000004014 -0.000000322
VIB| H -0.000008155 -0.000022116 -0.000000538
VIB| H -0.000044372 -0.000102300 0.000082081
VIB| REPLICA Nr. 2- Energy and Forces for particle: 6 coordinate: Z + DZ
VIB| Total Energy: -24.085763167
VIB| ATOM X Y Z
VIB| C -0.000084943 -0.000048928 0.000210792
VIB| O 0.000001407 -0.000004612 0.000003678
VIB| H 0.000001446 0.000001887 -0.000000489
VIB| H 0.000013843 0.000004336 -0.000000568
VIB| H -0.000016157 -0.000023612 0.000012611
VIB| H 0.000094122 0.000060397 -0.000216061
VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X - DX
VIB| Total Energy: -24.085762975
VIB| ATOM X Y Z
VIB| C 0.000588123 0.000006285 -0.000001543
VIB| O -0.000087295 -0.000023927 0.000011385
VIB| H -0.000288537 0.000054170 0.000000093
VIB| H 0.000012894 0.000047993 -0.000000066
VIB| H -0.000101110 -0.000048737 -0.000097061
VIB| H -0.000100914 -0.000046469 0.000097024
VIB| REPLICA Nr. 2- Energy and Forces for particle: 1 coordinate: Y - DY
VIB| Total Energy: -24.085763041
VIB| ATOM X Y Z
VIB| C -0.000003478 0.000445856 -0.000001562
VIB| O 0.000020089 -0.000217539 0.000011392
VIB| H 0.000065236 -0.000055377 0.000000093
VIB| H 0.000005004 -0.000014649 -0.000000070
VIB| H -0.000038699 -0.000084638 -0.000070964
VIB| H -0.000038510 -0.000082371 0.000070942
VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z - DZ
VIB| Total Energy: -24.085763003
VIB| ATOM X Y Z
VIB| C 0.000004204 0.000014258 0.000538674
VIB| O -0.000001825 -0.000000584 -0.000043574
VIB| H 0.000000382 0.000000901 -0.000046684
VIB| H 0.000013644 0.000005256 -0.000001400
VIB| H -0.000091542 -0.000077899 -0.000219603
VIB| H 0.000084890 0.000047600 -0.000204656
VIB| REPLICA Nr. 2- Energy and Forces for particle: 2 coordinate: X - DX
VIB| Total Energy: -24.085762895
VIB| ATOM X Y Z
VIB| C -0.000080798 0.000036390 -0.000001545
VIB| O 0.000754497 -0.000110400 0.000011449
VIB| H 0.000003609 0.000038044 0.000000093
VIB| H -0.000439709 0.000101345 -0.000000073
VIB| H 0.000000898 -0.000030440 -0.000004477
VIB| H 0.000001094 -0.000028172 0.000004441
VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y - DY
VIB| Total Energy: -24.085762986
VIB| ATOM X Y Z
VIB| C -0.000018688 -0.000201547 -0.000001565
VIB| O -0.000110825 0.000571253 0.000011315
VIB| H 0.000003939 -0.000020977 0.000000093
VIB| H 0.000163084 -0.000069381 -0.000000067
VIB| H -0.000004761 -0.000047390 -0.000011703
VIB| H -0.000004574 -0.000045128 0.000011683
VIB| REPLICA Nr. 2- Energy and Forces for particle: 2 coordinate: Z - DZ
VIB| Total Energy: -24.085763070
VIB| ATOM X Y Z
VIB| C 0.000004592 0.000014478 -0.000056513
VIB| O 0.000000013 -0.000001163 0.000389746
VIB| H 0.000000322 0.000000909 0.000001713
VIB| H 0.000013493 0.000005278 -0.000002335
VIB| H -0.000001577 -0.000042590 -0.000000007
VIB| H -0.000005422 0.000011995 0.000015387
VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X - DX
VIB| Total Energy: -24.085763118
VIB| ATOM X Y Z
VIB| C -0.000283327 0.000079269 -0.000001537
VIB| O 0.000001464 0.000003028 0.000011386
VIB| H 0.000305627 -0.000071005 0.000000092
VIB| H 0.000016141 0.000003935 -0.000000067
VIB| H -0.000015266 -0.000014031 -0.000006589
VIB| H -0.000015067 -0.000011761 0.000006546
VIB| REPLICA Nr. 2- Energy and Forces for particle: 3 coordinate: Y - DY
VIB| Total Energy: -24.085763232
VIB| ATOM X Y Z
VIB| C 0.000057714 -0.000041728 -0.000001555
VIB| O 0.000035317 -0.000022529 0.000011392
VIB| H -0.000071765 0.000078623 0.000000093
VIB| H 0.000014304 -0.000002367 -0.000000069
VIB| H -0.000013025 -0.000012421 -0.000006731
VIB| H -0.000012834 -0.000010153 0.000006702
VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Z - DZ
VIB| Total Energy: -24.085763249
VIB| ATOM X Y Z
VIB| C 0.000004572 0.000014516 -0.000048337
VIB| O -0.000001826 -0.000000613 0.000013009
VIB| H 0.000000362 0.000000895 0.000043838
VIB| H 0.000013636 0.000005258 0.000000116
VIB| H -0.000028854 -0.000009981 -0.000007134
VIB| H 0.000021853 -0.000020615 0.000008265
VIB| REPLICA Nr. 2- Energy and Forces for particle: 4 coordinate: X - DX
VIB| Total Energy: -24.085763032
VIB| ATOM X Y Z
VIB| C 0.000003889 0.000005849 -0.000001557
VIB| O -0.000456770 0.000149150 0.000011383
VIB| H 0.000002815 0.000001577 0.000000093
VIB| H 0.000465451 -0.000133161 -0.000000061
VIB| H -0.000002945 -0.000018054 -0.000007512
VIB| H -0.000002755 -0.000015788 0.000007486
VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Y - DY
VIB| Total Energy: -24.085763216
VIB| ATOM X Y Z
VIB| C 0.000047354 -0.000005370 -0.000001555
VIB| O 0.000094574 -0.000075394 0.000011391
VIB| H -0.000001015 -0.000006714 0.000000093
VIB| H -0.000124452 0.000105249 -0.000000069
VIB| H -0.000003392 -0.000015188 -0.000008630
VIB| H -0.000003201 -0.000012922 0.000008603
VIB| REPLICA Nr. 2- Energy and Forces for particle: 4 coordinate: Z - DZ
VIB| Total Energy: -24.085763270
VIB| ATOM X Y Z
VIB| C 0.000004624 0.000014515 -0.000002887
VIB| O -0.000001708 -0.000000662 0.000009124
VIB| H 0.000000312 0.000000911 0.000000276
VIB| H 0.000013520 0.000005294 0.000002251
VIB| H -0.000002181 -0.000016688 -0.000007211
VIB| H -0.000004824 -0.000013911 0.000008184
VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: X - DX
VIB| Total Energy: -24.085763226
VIB| ATOM X Y Z
VIB| C -0.000092841 -0.000020660 -0.000089744
VIB| O 0.000002660 -0.000001774 0.000013411
VIB| H -0.000011351 -0.000008518 -0.000025175
VIB| H 0.000014301 0.000005463 0.000001350
VIB| H 0.000093624 0.000024575 0.000089733
VIB| H 0.000003307 -0.000009604 0.000020244
VIB| REPLICA Nr. 2- Energy and Forces for particle: 5 coordinate: Y - DY
VIB| Total Energy: -24.085763244
VIB| ATOM X Y Z
VIB| C -0.000027729 -0.000053651 -0.000063201
VIB| O -0.000015842 -0.000031607 -0.000014778
VIB| H 0.000002719 0.000004918 0.000006545
VIB| H 0.000012020 0.000006500 -0.000000323
VIB| H 0.000037398 0.000071684 0.000066747
VIB| H 0.000001155 -0.000008482 0.000014861
VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Z - DZ
VIB| Total Energy: -24.085763167
VIB| ATOM X Y Z
VIB| C -0.000084947 -0.000048937 -0.000213886
VIB| O 0.000001407 -0.000004606 0.000019098
VIB| H 0.000001447 0.000001887 0.000000674
VIB| H 0.000013843 0.000004336 0.000000434
VIB| H 0.000093930 0.000058130 0.000216028
VIB| H -0.000015964 -0.000021343 -0.000012646
VIB| REPLICA Nr. 2- Energy and Forces for particle: 6 coordinate: X - DX
VIB| Total Energy: -24.085763226
VIB| ATOM X Y Z
VIB| C -0.000092826 -0.000020654 0.000086625
VIB| O 0.000002667 -0.000001780 0.000009373
VIB| H -0.000011360 -0.000008518 0.000025361
VIB| H 0.000014294 0.000005465 -0.000001487
VIB| H 0.000003116 -0.000011870 -0.000020271
VIB| H 0.000093817 0.000026840 -0.000089755
VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Y - DY
VIB| Total Energy: -24.085763241
VIB| ATOM X Y Z
VIB| C -0.000027726 -0.000053647 0.000060095
VIB| O -0.000015838 -0.000031611 0.000037556
VIB| H 0.000002717 0.000004918 -0.000006360
VIB| H 0.000012017 0.000006500 0.000000188
VIB| H 0.000000963 -0.000010749 -0.000014891
VIB| H 0.000037588 0.000073951 -0.000066776
VIB| REPLICA Nr. 2- Energy and Forces for particle: 6 coordinate: Z - DZ
VIB| Total Energy: -24.085763152
VIB| ATOM X Y Z
VIB| C 0.000093856 0.000077648 -0.000213463
VIB| O -0.000005068 0.000003404 0.000019094
VIB| H -0.000000809 -0.000000064 0.000000665
VIB| H 0.000013442 0.000006178 0.000000433
VIB| H 0.000008957 -0.000009256 -0.000028013
VIB| H -0.000100611 -0.000088455 0.000230992
VIB|
Minimum Structure - Energy and Forces:
VIB| Total Energy: -24.085763271
VIB| ATOM X Y Z
VIB| C 0.000004624 0.000014497 -0.000001557
VIB| O -0.000001833 -0.000000611 0.000011390
VIB| H 0.000000314 0.000000911 0.000000093
VIB| H 0.000013641 0.000005259 -0.000000068
VIB| H -0.000003597 -0.000016430 -0.000007709
VIB| H -0.000003407 -0.000014164 0.000007683
VIB| Hessian in cartesian coordinates
1 2 3 4 5
1 C 26.623989 -0.367321 0.000222 -3.381043 -0.923212
2 C -0.367316 19.672386 0.000207 0.866920 -8.568084
3 C 0.000259 -0.000188 24.674499 0.000182 -0.000371
4 O -3.381260 0.866930 -0.000093 25.852154 -3.773598
5 O -0.923230 -8.568319 -0.000075 -3.772319 19.665946
6 O -0.000108 0.000032 -2.175055 0.003360 -0.000932
7 H -45.468990 10.236806 -0.000217 0.450453 0.497010
8 H 8.370996 -8.868637 -0.000057 5.072716 -2.992188
9 H 0.000042 0.000004 -7.375115 0.000001 -0.000000
10 H -0.117596 -1.362276 0.000260 -62.041677 20.414476
11 H 6.738323 -3.135456 0.000012 13.168690 -10.205381
12 H 0.000179 -0.000187 -0.210112 -0.000799 0.000136
13 H -15.369234 -5.537951 -13.893803 0.614764 -0.159348
14 H -5.098555 -10.749828 -9.714959 -1.912645 -4.231931
15 H -14.095949 -9.979771 -33.443578 0.442287 -0.546648
16 H -15.368768 -5.538098 13.893366 0.615085 -0.159902
17 H -5.098368 -10.749658 9.714677 -1.912592 -4.232543
18 H 14.095230 9.980343 -33.443227 -0.442800 0.547638
6 7 8 9 10
1 C -0.000359 -45.468768 8.371595 0.000880 -0.117458
2 C -0.000584 10.236129 -8.870182 -0.000082 -1.361427
3 C -2.174928 0.001874 0.000375 -7.375661 -0.000271
4 O 0.003066 0.451713 5.073474 0.000867 -62.041941
5 O -0.000740 0.496487 -2.991905 0.000100 20.413409
6 O 12.979424 -0.000303 0.000085 0.221272 -0.001009
7 H 0.000849 166.398507 -39.228766 -0.002014 1.362760
8 H 0.000068 -39.227313 42.308585 0.000252 0.362991
9 H 0.221309 -0.000324 0.000164 23.808721 0.000055
10 H -0.000936 1.359808 0.359525 -0.003181 245.484768
11 H 0.000398 -0.720381 -4.149507 0.000634 -75.161750
12 H -0.309670 0.000364 -0.000482 0.100143 0.003696
13 H 0.275865 -6.350048 -5.130504 -13.747757 0.355265
14 H -3.573096 1.307153 2.182302 3.509844 -0.883656
15 H 1.052645 0.611331 0.531493 0.313822 0.107497
16 H -0.275510 -6.347203 -5.129967 13.746492 0.354923
17 H 3.573793 1.308254 2.182865 -3.510823 -0.883883
18 H 1.052156 -0.616620 -0.532926 0.315803 -0.106730
11 12 13 14 15
1 C 6.739044 0.000096 -15.370105 -5.098856 -14.095941
2 C -3.136309 0.000900 -5.539373 -10.750468 -9.979655
3 C -0.000210 -0.210160 -13.895649 -9.715122 -33.443106
4 O 13.169509 -0.000971 0.614044 -1.912813 0.442316
5 O -10.205427 -0.000337 -0.158857 -4.231516 -0.546655
6 O 0.000151 -0.309516 0.275966 -3.573311 1.052453
7 H -0.723020 -0.000382 -6.344457 1.307796 0.614445
8 H -4.150572 -0.000331 -5.130338 2.181552 0.531239
9 H 0.000010 0.099865 -13.747040 3.510124 0.313760
10 H -75.164204 0.004266 0.358749 -0.882651 0.109044
11 H 54.380307 -0.001230 0.112084 0.676413 -0.501118
12 H -0.000724 1.262250 0.771425 -0.138625 0.273214
13 H 0.112387 0.771635 52.986661 22.304080 52.992216
14 H 0.677199 -0.138975 22.303832 47.962844 40.506648
15 H -0.500005 0.273014 53.003337 40.508036 121.653606
16 H 0.112008 -0.771301 3.654005 2.481790 -6.832835
17 H 0.676921 0.138556 2.481663 3.093663 -3.905557
18 H 0.500804 0.272441 6.833026 3.905119 -11.058326
16 17 18
1 C -15.367883 -5.098304 14.095320
2 C -5.538473 -10.749856 9.978366
3 C 13.893997 9.715409 -33.445376
4 O 0.614983 -1.912365 -0.442226
5 O -0.159669 -4.232143 0.547546
6 O -0.275337 3.573222 1.052947
7 H -6.349460 1.306670 -0.613651
8 H -5.129909 2.181600 -0.531109
9 H 13.747186 -3.510169 0.314058
10 H 0.354896 -0.884481 -0.109112
11 H 0.112691 0.676551 0.501244
12 H -0.772362 0.138910 0.272500
13 H 3.654094 2.481212 6.834303
14 H 2.481527 3.093329 3.906656
15 H -6.832655 -3.905819 -11.054908
16 H 52.983745 22.303785 -52.992514
17 H 22.303057 47.963107 -40.507100
18 H -52.999724 -40.508129 121.656384
VIB| Cartesian Low frequencies ----0.15015E-01 0.37288 0.40222 1.5981
VIB| Cartesian Low frequencies --- 2.9039 6.5585 10.819 22.473
VIB| Cartesian Low frequencies --- 25.441
VIB| Frequencies after removal of the rotations and translations
VIB| Internal Low frequencies --- 2.4403 22.436 24.977 27.004
VIB| Internal Low frequencies --- 37.720 42.215 43.704 44.588
VIB| Internal Low frequencies --- 176.88 183.69 192.76 288.68
VIB| NORMAL MODES - CARTESIAN DISPLACEMENTS
VIB|
VIB| 1 2 3
VIB|Frequency (cm^-1) 342.851689 1039.576172 1096.878397
VIB|Intensities 0.007658 0.005263 0.005990
VIB|Red.Masses (a.u.) 1.067450 1.115670 6.968820
VIB|Frc consts (a.u.) 0.000038 0.003336 0.025826
ATOM EL X Y Z X Y Z X Y Z
1 C 0.00 0.00 -0.00 0.08 -0.02 0.00 0.02 0.53 0.00
2 O -0.00 -0.00 0.06 -0.01 0.05 -0.00 -0.01 -0.44 -0.00
3 H -0.00 -0.00 -0.30 -0.10 -0.58 -0.00 -0.09 0.08 0.00
4 H 0.00 -0.00 -0.88 -0.22 -0.58 0.00 0.04 -0.36 0.00
5 H -0.22 0.05 0.10 -0.24 0.27 0.04 -0.06 0.43 0.05
6 H 0.22 -0.05 0.10 -0.24 0.27 -0.04 -0.06 0.43 -0.05
VIB| 4 5 6
VIB|Frequency (cm^-1) 1140.517832 1347.932077 1425.993903
VIB|Intensities 0.000354 0.003685 0.001286
VIB|Red.Masses (a.u.) 1.272418 1.288821 1.125910
VIB|Frc consts (a.u.) 0.005512 0.010893 0.011919
ATOM EL X Y Z X Y Z X Y Z
1 C -0.00 -0.00 0.14 0.12 -0.02 0.00 0.01 -0.10 -0.00
2 O 0.00 0.00 -0.06 -0.08 -0.03 -0.00 0.00 -0.02 -0.00
3 H -0.00 0.00 -0.27 0.02 -0.36 -0.00 0.20 0.60 0.00
4 H -0.00 0.00 0.02 0.20 0.79 0.00 0.01 -0.02 -0.00
5 H 0.06 0.64 -0.19 -0.24 0.13 0.13 -0.20 0.49 -0.13
6 H -0.06 -0.64 -0.19 -0.24 0.13 -0.13 -0.20 0.49 0.13
VIB| 7 8 9
VIB|Frequency (cm^-1) 1450.918873 1465.520369 2918.957166
VIB|Intensities 0.001341 0.001655 0.005908
VIB|Red.Masses (a.u.) 1.046807 1.036996 1.034776
VIB|Frc consts (a.u.) 0.011877 0.012247 0.192322
ATOM EL X Y Z X Y Z X Y Z
1 C -0.00 0.00 -0.06 0.04 0.02 0.00 -0.03 -0.04 -0.00
2 O -0.00 0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00
3 H -0.00 -0.00 0.72 0.11 0.35 0.00 -0.29 0.08 -0.00
4 H 0.00 0.00 -0.01 -0.03 -0.15 0.00 0.00 -0.00 0.00
5 H -0.39 0.28 0.06 -0.44 -0.29 0.38 0.29 0.23 0.56
6 H 0.39 -0.28 0.06 -0.44 -0.29 -0.38 0.29 0.23 -0.56
VIB| 10 11 12
VIB|Frequency (cm^-1) 2974.601430 3047.125055 3729.013462
VIB|Intensities 0.005193 0.003354 0.003779
VIB|Red.Masses (a.u.) 1.105755 1.098444 1.066994
VIB|Frc consts (a.u.) 0.221639 0.242444 0.528214
ATOM EL X Y Z X Y Z X Y Z
1 C -0.00 -0.00 0.09 -0.09 0.01 -0.00 -0.00 -0.00 -0.00
2 O -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.02 -0.00
3 H 0.00 -0.00 0.03 0.92 -0.26 -0.00 0.02 -0.00 -0.00
4 H 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.95 -0.32 0.00
5 H -0.33 -0.25 -0.57 0.07 0.07 0.17 0.00 -0.00 0.00
6 H 0.33 0.25 -0.57 0.07 0.07 -0.17 0.00 -0.00 -0.00
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 15 x 9 5132160 100.0% 0.0% 0.0%
flops 9 x 15 x 22 6272640 100.0% 0.0% 0.0%
flops 22 x 15 x 9 6272640 100.0% 0.0% 0.0%
flops 22 x 15 x 22 7666560 100.0% 0.0% 0.0%
flops 9 x 22 x 15 9622800 100.0% 0.0% 0.0%
flops 22 x 9 x 15 9622800 100.0% 0.0% 0.0%
flops 9 x 9 x 15 9841500 100.0% 0.0% 0.0%
flops 9 x 32 x 9 10948608 100.0% 0.0% 0.0%
flops 22 x 32 x 9 13381632 100.0% 0.0% 0.0%
flops 9 x 32 x 22 13381632 100.0% 0.0% 0.0%
flops 22 x 32 x 22 16355328 100.0% 0.0% 0.0%
flops 22 x 22 x 15 17641800 100.0% 0.0% 0.0%
flops 9 x 22 x 32 20528640 100.0% 0.0% 0.0%
flops 22 x 9 x 32 20528640 100.0% 0.0% 0.0%
flops 9 x 9 x 32 20995200 100.0% 0.0% 0.0%
flops 22 x 22 x 32 37635840 100.0% 0.0% 0.0%
flops total 225.828420E+06 100.0% 0.0% 0.0%
flops max/rank 16.669928E+06 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 26514 100.0% 0.0% 0.0%
number of processed stacks 16374 100.0% 0.0% 0.0%
average stack size 1.6 0.0 0.0
marketing flops 115.699200E+06
-------------------------------------------------------------------------------
max memory usage/rank 723.550208E+06
# max total images/rank 1
# MPI messages exchanged 51552
# MPI messages filtered 0
MPI messages size (elements):
total size 13.160160E+06
min size 0.000000E+00
max size 704.000000E+00
average size 255.279327E+00
MPI breakdown and total messages size (bytes):
size <= 128 22608 0
128 < size <= 8192 28944 105281280
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 691
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 7 0.000
MP_Bcast 38 0.004 5723533. 49075.86
MP_Allreduce 135 0.025 15939. 84.72
MP_Sync 5 0.001
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 4.0 (Development Version), the CP2K developers group (2016).
CP2K is freely available from https://www.cp2k.org/ .
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
http://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
Kolafa, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
http://dx.doi.org/10.1002/jcc.10385
Martyna, GJ; Tuckerman, ME.
JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).
A reciprocal space based method for treating long range interactions in
ab initio and force-field-based calculations in clusters.
http://dx.doi.org/10.1063/1.477923
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
http://dx.doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.190 0.201 630.304 630.309
vb_anal 1 2.0 627.671 627.721 629.028 629.057
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2017-03-07 15:55:29.795
***** ** *** *** ** PROGRAM RAN ON br229
** **** ****** PROGRAM RAN BY jiamin
***** ** ** ** ** PROGRAM PROCESS ID 10630
**** ** ******* ** PROGRAM STOPPED IN /groups/hxin_lab/jiamin/SingleAtom/IR
_example/geop_opt/vib2
-------------- next part --------------
DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-03-07 15:40:45.120
***** ** *** *** ** PROGRAM STARTED ON br156
** **** ****** PROGRAM STARTED BY jiamin
***** ** ** ** ** PROGRAM PROCESS ID 96768
**** ** ******* ** PROGRAM STARTED IN /groups/hxin_lab/jiamin/SingleAtom/IR
_example/geop_opt/vib
CP2K| version string: CP2K version 4.0 (Development Version)
CP2K| source code revision number: git:8fef126
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5
CP2K| libint_max_am=6 max_contr=4 plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jun 2 11:39:03 EDT 2016
CP2K| Program compiled on brlogin1
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Data directory path /home/hxin/blueridge/usr/src/cp2k/cp2k/data
CP2K| Input file name ./MET-1.restart
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./../../GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name MET
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type VIBRATIONAL_ANALYSIS
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 32
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 65917568 65917568 65917568 65917568
MEMORY| MemFree 57963832 57049268 57963832 57507770
MEMORY| Buffers 144832 136360 144832 140596
MEMORY| Cached 3077180 3077180 3702996 3390088
MEMORY| Slab 1055140 1055140 1396044 1225592
MEMORY| SReclaimable 82140 82140 114488 98314
MEMORY| MemLikelyFree 61267984 61003112 61267984 61136768
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
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** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 2.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 40 0
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 2.00E-07
max_scf 15
No outer loop optimization
step_size 5.00E-01
*******************************************************************************
*******************************************************************************
** **
** # # # # # # ## **
** # # ### # ## ### #### ## # # ### # **
** # # # # # ## # # # # # # ## # # # # **
** ## # # # # # ## # # # # # # # ## # **
** ## # ### # # # ## # ## # # # # ### **
** **
** ## ## # **
** # # # # ### # # # ### ### **
** # # ## # # # # # # ## # ## **
** #### # # # ## # ### ## # ## N. Replicas: 2 **
** # # # # # # ### # ### # ### N. Procs/Rep: 16 **
** ## **
** T. Laino and F. Schiffmann **
** 2008 - 2015 **
*******************************************************************************
*******************************************************************************
REPLICA| layout of the replica grid, number of groups 2
REPLICA| layout of the replica grid, size of each group 16
REPLICA| MPI process to grid (group,rank) correspondence:
( 0 : 0, 0) ( 1 : 0, 1) ( 2 : 0, 2) ( 3 : 0, 3)
( 4 : 0, 4) ( 5 : 0, 5) ( 6 : 0, 6) ( 7 : 0, 7)
( 8 : 0, 8) ( 9 : 0, 9) ( 10 : 0, 10) ( 11 : 0, 11)
( 12 : 0, 12) ( 13 : 0, 13) ( 14 : 0, 14) ( 15 : 0, 15)
( 16 : 1, 0) ( 17 : 1, 1) ( 18 : 1, 2) ( 19 : 1, 3)
( 20 : 1, 4) ( 21 : 1, 5) ( 22 : 1, 6) ( 23 : 1, 7)
( 24 : 1, 8) ( 25 : 1, 9) ( 26 : 1, 10) ( 27 : 1, 11)
( 28 : 1, 12) ( 29 : 1, 13) ( 30 : 1, 14) ( 31 : 1, 15)
MS| ITERATION STEP 1
MS| TRACKED MODE 1185.231510cm-1 NOT CONVERGED
MS| TRACKED MODE 2459.774588cm-1 NOT CONVERGED
MS| ITERATION STEP 2
MS| TRACKED MODE 740.761931cm-1 NOT CONVERGED
MS| TRACKED MODE 2879.738698cm-1 NOT CONVERGED
MS| ITERATION STEP 3
MS| TRACKED MODE 434.791053cm-1 NOT CONVERGED
MS| TRACKED MODE 1372.897978cm-1 NOT CONVERGED
MS| ITERATION STEP 4
MS| TRACKED MODE 1355.180119cm-1 NOT CONVERGED
MS| TRACKED MODE 1444.364372cm-1 NOT CONVERGED
MS| ITERATION STEP 5
MS| TRACKED MODE 2439.925948cm-1 NOT CONVERGED
MS| TRACKED MODE 1440.387240cm-1 NOT CONVERGED
MS| ITERATION STEP 6
MS| TRACKED MODE 781.976921cm-1 NOT CONVERGED
MS| TRACKED MODE 607.323620cm-1 NOT CONVERGED
MS| ITERATION STEP 7
MS| TRACKED MODE 517.074630cm-1 NOT CONVERGED
MS| TRACKED MODE 1463.807292cm-1 NOT CONVERGED
MS| ITERATION STEP 8
MS| TRACKED MODE 592.558969cm-1 NOT CONVERGED
MS| TRACKED MODE 1464.865307cm-1 IS CONVERGED
MS| DAVIDSON ALGORITHM CONVERGED
MS| TRACKED FREQUENCY (1) IS: 1464.896433 cm-1
MS| TRACKED FREQUENCY (2) IS: 1040.119018 cm-1
-------------------------------------------------------------------------------
FREQUENCY AND CONVERGENCE LIST
FREQUENCY INTENSITY MAXVAL CRITERIA NORM CRITERIA CONVERGENCE
VIB| 133.837 0.000754 0.191E-13 0.323E-13 YES
VIB| 136.628 0.001303 0.115E-13 0.307E-13 YES
VIB| 276.056 0.007013 0.253E-13 0.625E-13 YES
VIB| 374.890 0.001048 0.711E-13 0.114E-12 YES
VIB| 562.786 0.001402 0.462E-13 0.145E-12 YES
VIB| 724.098 0.003244 0.546E-13 0.121E-12 YES
VIB| 1040.119 0.004968 0.639E-13 0.181E-12 YES
VIB| 1107.515 0.006095 0.153E-12 0.382E-12 YES
VIB| 1148.009 0.000624 0.142E-12 0.270E-12 YES
VIB| 1350.244 0.003664 0.153E-12 0.203E-12 YES
VIB| 1425.917 0.001272 0.142E-12 0.308E-12 YES
VIB| 1450.335 0.001361 0.121E-12 0.356E-12 YES
VIB| 1464.896 0.001661 0.171E-12 0.364E-12 YES
VIB| 2918.751 0.005907 0.245E-12 0.626E-12 YES
VIB| 2974.309 0.005193 0.397E-12 0.626E-12 YES
VIB| 3047.161 0.003353 0.301E-12 0.781E-12 YES
VIB| 3729.108 0.003787 0.458E-12 0.145E-11 YES
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 15 x 9 4510080 100.0% 0.0% 0.0%
flops 9 x 15 x 22 5512320 100.0% 0.0% 0.0%
flops 22 x 15 x 9 5512320 100.0% 0.0% 0.0%
flops 22 x 15 x 22 6737280 100.0% 0.0% 0.0%
flops 9 x 22 x 15 8648640 100.0% 0.0% 0.0%
flops 22 x 9 x 15 8648640 100.0% 0.0% 0.0%
flops 9 x 9 x 15 8845200 100.0% 0.0% 0.0%
flops 9 x 32 x 9 9621504 100.0% 0.0% 0.0%
flops 22 x 32 x 9 11759616 100.0% 0.0% 0.0%
flops 9 x 32 x 22 11759616 100.0% 0.0% 0.0%
flops 22 x 32 x 22 14372864 100.0% 0.0% 0.0%
flops 22 x 22 x 15 15855840 100.0% 0.0% 0.0%
flops 9 x 22 x 32 18450432 100.0% 0.0% 0.0%
flops 22 x 9 x 32 18450432 100.0% 0.0% 0.0%
flops 9 x 9 x 32 18869760 100.0% 0.0% 0.0%
flops 22 x 22 x 32 33825792 100.0% 0.0% 0.0%
flops total 201.380336E+06 100.0% 0.0% 0.0%
flops max/rank 14.858888E+06 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 23640 100.0% 0.0% 0.0%
number of processed stacks 14632 100.0% 0.0% 0.0%
average stack size 1.6 0.0 0.0
marketing flops 102.400000E+06
-------------------------------------------------------------------------------
max memory usage/rank 707.031040E+06
# max total images/rank 1
# MPI messages exchanged 46080
# MPI messages filtered 0
MPI messages size (elements):
total size 11.747520E+06
min size 0.000000E+00
max size 704.000000E+00
average size 254.937500E+00
MPI breakdown and total messages size (bytes):
size <= 128 20256 0
128 < size <= 8192 25824 93980160
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 675
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 7 0.000
MP_Bcast 38 0.004 5723533. 52060.68
MP_Allreduce 135 0.048 15939. 45.27
MP_Sync 5 0.002
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 4.0 (Development Version), the CP2K developers group (2016).
CP2K is freely available from https://www.cp2k.org/ .
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
http://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
Kolafa, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
http://dx.doi.org/10.1002/jcc.10385
Martyna, GJ; Tuckerman, ME.
JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).
A reciprocal space based method for treating long range interactions in
ab initio and force-field-based calculations in clusters.
http://dx.doi.org/10.1063/1.477923
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
http://dx.doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.020 0.025 439.613 439.617
vb_anal 1 2.0 437.515 437.557 438.870 438.890
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2017-03-07 15:48:05.615
***** ** *** *** ** PROGRAM RAN ON br156
** **** ****** PROGRAM RAN BY jiamin
***** ** ** ** ** PROGRAM PROCESS ID 96768
**** ** ******* ** PROGRAM STOPPED IN /groups/hxin_lab/jiamin/SingleAtom/IR
_example/geop_opt/vib
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