vibration frequency of H2

jia... at vt.edu jia... at vt.edu
Tue Mar 7 22:03:24 CET 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.

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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

 *******************************************************************************
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 **                                                                           **
 **  #  #   #    #                  #     #                      ##           **
 **  #  #        ###   # ##   ###  ####         ##   # #    ###   #           **
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 **  #  #  ## #  #  #   #    #  #  ##     #    ##                             **
 **  ####  #  #  # ##   #     ###    ##   #      ##  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.

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... 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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