tce cuda


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Hello all,

I have followed the cuda tce install notes and am trying to run the H2O QA test, but i get the following result

argument  1 = ccsd_test.nw



============================== echo of input deck ==============================
 start tce_cuda
 echo
 memory stack 1000 mb heap 100 mb global 500 mb verify
 geometry units bohr
   O     0.00000000     0.00000000     0.22138519
   H     0.00000000    -1.43013023    -0.88554075
   H     0.00000000     1.43013023    -0.88554075
 end
 basis spherical
   H library cc-pVDZ
   O library cc-pVDZ
 end
 charge 0
 scf
   thresh 1.0e-10
   tol2e 1.0e-10
   singlet
   rhf
 end
 tce
   ccsd(t)
   io ga
   cuda 1
   tilesize 16
 end
 task tce energy
================================================================================


                                         
                                         


              Northwest Computational Chemistry Package (NWChem) 6.8
              ------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                              Copyright (c) 1994-2017
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute

             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file

                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname        = physdep-117-5
    program         = /home/afik/nwchem-6.8/bin/LINUX64/nwchem
    date            = Tue May 29 20:29:50 2018

    compiled        = Tue_May_29_20:19:21_2018
    source          = /home/afik/nwchem-6.8
    nwchem branch   = 6.8
    nwchem revision = v6.8-47-gdf6c956
    ga revision     = ga-5.6.3
    use scalapack   = F
    input           = ccsd_test.nw
    prefix          = tce_cuda.
    data base       = ./tce_cuda.db
    status          = startup
    nproc           =        8
    time left       =     -1s



           Memory information
           ------------------

    heap     =   13107194 doubles =    100.0 Mbytes
    stack    =  131071999 doubles =   1000.0 Mbytes
    global   =   65536000 doubles =    500.0 Mbytes (distinct from heap & stack)
    total    =  209715193 doubles =   1600.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------

  0 permanent = .
  0 scratch   = .




                                NWChem Input Module
                                -------------------


 C2V symmetry detected

          ------
          auto-z
          ------


                             Geometry "geometry" -> ""
                             -------------------------

 Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.22138519
    2 H                    1.0000     1.43013023     0.00000000    -0.88554075
    3 H                    1.0000    -1.43013023     0.00000000    -0.88554075

      Atomic Mass 
      ----------- 

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.1968845623

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000

      Symmetry information
      --------------------

 Group name             C2v       
 Group number             16
 Group order               4
 No. of unique centers     2

      Symmetry unique atoms

     1    2



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value
      ----------- --------  ----- ----- ----- ----- ----- ----------
    1 Stretch                  1     2                       0.95700
    2 Stretch                  1     3                       0.95700
    3 Bend                     2     1     3               104.52000


            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.11715200
 H                     0.75679238     0.00000000    -0.46860802
 H                    -0.75679238     0.00000000    -0.46860802

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |       a.u.
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.80847  |     1.80847
    3 H                |   1 O                |     1.80847  |     1.80847
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.52
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



                      Basis "ao basis" -> "" (spherical)
                      -----
  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.30100000E+01  0.019685
  1 S  1.96200000E+00  0.137977
  1 S  4.44600000E-01  0.478148

  2 S  1.22000000E-01  1.000000

  3 P  7.27000000E-01  1.000000

  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.17200000E+04  0.000710
  1 S  1.75900000E+03  0.005470
  1 S  4.00800000E+02  0.027837
  1 S  1.13700000E+02  0.104800
  1 S  3.70300000E+01  0.283062
  1 S  1.32700000E+01  0.448719
  1 S  5.02500000E+00  0.270952
  1 S  1.01300000E+00  0.015458

  2 S  1.17200000E+04 -0.000160
  2 S  1.75900000E+03 -0.001263
  2 S  4.00800000E+02 -0.006267
  2 S  1.13700000E+02 -0.025716
  2 S  3.70300000E+01 -0.070924
  2 S  1.32700000E+01 -0.165411
  2 S  5.02500000E+00 -0.116955
  2 S  1.01300000E+00  0.557368

  3 S  3.02300000E-01  1.000000

  4 P  1.77000000E+01  0.043018
  4 P  3.85400000E+00  0.228913
  4 P  1.04600000E+00  0.508728

  5 P  2.75300000E-01  1.000000

  6 D  1.18500000E+00  1.000000



 Summary of "ao basis" -> "" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 H                          cc-pVDZ                  3        5   2s1p
 O                          cc-pVDZ                  6       14   3s2p1d


                                 NWChem SCF Module
                                 -----------------



  ao basis        = "ao basis"
  functions       =    24
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF 
  input vectors   = atomic
  output vectors  = ./tce_cuda.movecs
  use symmetry    = T
  symmetry adapt  = T


 Summary of "ao basis" -> "ao basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 H                          cc-pVDZ                  3        5   2s1p
 O                          cc-pVDZ                  6       14   3s2p1d


      Symmetry analysis of basis
      --------------------------

        a1         11
        a2          2
        b1          7
        b2          4


 Forming initial guess at       0.1s


      Superposition of Atomic Density Guess
      -------------------------------------

 Sum of atomic energies:         -75.76222910

      Non-variational initial energy
      ------------------------------

 Total energy =     -75.926598
 1-e energy   =    -121.777341
 2-e energy   =      36.653859
 HOMO         =      -0.469523
 LUMO         =       0.091436


      Symmetry analysis of molecular orbitals - initial
      -------------------------------------------------

  Numbering of irreducible representations: 

     1 a1          2 a2          3 b1          4 b2      

  Orbital symmetries:

     1 a1          2 a1          3 b1          4 a1          5 b2      
     6 a1          7 b1          8 b1          9 a1         10 a1      
    11 b2         12 b1         13 a1         14 a2         15 b2      


 Starting SCF solution at       0.2s



 ----------------------------------------------
         Quadratically convergent ROHF

 Convergence threshold     :          1.000E-10
 Maximum no. of iterations :           30
 Final Fock-matrix accuracy:          1.000E-10
 ----------------------------------------------


 #quartets = 1.953D+03 #integrals = 1.482D+04 #direct =  0.0% #cached =100.0%


 Integral file          = ./tce_cuda.aoints.0
 Record size in doubles =  65536        No. of integs per rec  =  43688
 Max. records in memory =      2        Max. records in file   =  52416
 No. of bits per label  =      8        No. of bits per value  =     64


File balance: exchanges=     0  moved=     0  time=   0.0


              iter       energy          gnorm     gmax       time
             ----- ------------------- --------- --------- --------
                 1      -75.9919313494  8.32D-01  3.68D-01      0.2
                 2      -76.0245328052  1.73D-01  7.81D-02      0.2
                 3      -76.0267916568  1.46D-02  6.36D-03      0.3
                 4      -76.0268078570  3.41D-05  1.89D-05      0.3
                 5      -76.0268078572  2.09D-10  1.15D-10      0.4
                 6      -76.0268078572  2.83D-12  1.14D-12      0.4


       Final RHF  results 
       ------------------ 

         Total SCF energy =    -76.026807857177
      One-electron energy =   -123.154586049207
      Two-electron energy =     37.930893629732
 Nuclear repulsion energy =      9.196884562298

        Time for solution =      0.3s



       Symmetry analysis of molecular orbitals - final
       -----------------------------------------------

  Numbering of irreducible representations: 

     1 a1          2 a2          3 b1          4 b2      

  Orbital symmetries:

     1 a1          2 a1          3 b1          4 a1          5 b2      
     6 a1          7 b1          8 b1          9 a1         10 a1      
    11 b2         12 b1         13 a1         14 a2         15 b2      

             Final eigenvalues
             -----------------

              1      
    1  -20.5504
    2   -1.3368
    3   -0.6994
    4   -0.5666
    5   -0.4932
    6    0.1856
    7    0.2563
    8    0.7895
    9    0.8545
   10    1.1635
   11    1.2004
   12    1.2533
   13    1.4446
   14    1.4763
   15    1.6748

                       ROHF Final Molecular Orbital Analysis
                       -------------------------------------

 Vector    2  Occ=2.000000D+00  E=-1.336810D+00  Symmetry=a1
              MO Center=  3.5D-17, -1.9D-19, -5.4D-02, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.442847  1 O  s                  3      0.375524  1 O  s          
    15      0.193713  2 H  s                 20      0.193713  3 H  s          

 Vector    3  Occ=2.000000D+00  E=-6.994436D-01  Symmetry=b1
              MO Center= -2.7D-16, -2.3D-17, -1.1D-01, r^2= 7.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.490008  1 O  px                15      0.328055  2 H  s          
    20     -0.328055  3 H  s                  7      0.221765  1 O  px         

 Vector    4  Occ=2.000000D+00  E=-5.666047D-01  Symmetry=a1
              MO Center= -5.7D-17,  3.3D-32,  1.6D-01, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.545529  1 O  pz                 9      0.365329  1 O  pz         
     3      0.349885  1 O  s                 15     -0.206362  2 H  s          
    20     -0.206362  3 H  s                  2      0.150410  1 O  s          

 Vector    5  Occ=2.000000D+00  E=-4.931619D-01  Symmetry=b2
              MO Center=  4.5D-17,  3.7D-17,  9.3D-02, r^2= 6.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.631158  1 O  py                 8      0.495642  1 O  py         

 Vector    6  Occ=0.000000D+00  E= 1.856128D-01  Symmetry=a1
              MO Center=  3.7D-17, -1.6D-17, -6.1D-01, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      1.003062  1 O  s                 16     -0.829439  2 H  s          
    21     -0.829439  3 H  s                  9     -0.336808  1 O  pz         
     6     -0.190376  1 O  pz         

 Vector    7  Occ=0.000000D+00  E= 2.562882D-01  Symmetry=b1
              MO Center= -2.5D-16,  8.1D-19, -6.2D-01, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      1.444952  2 H  s                 21     -1.444952  3 H  s          
     7     -0.671020  1 O  px                 4     -0.283072  1 O  px         

 Vector    8  Occ=0.000000D+00  E= 7.895205D-01  Symmetry=b1
              MO Center=  4.3D-15, -5.6D-17, -2.5D-01, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      0.944396  2 H  s                 20     -0.944396  3 H  s          
    16     -0.685542  2 H  s                 21      0.685542  3 H  s          
     7     -0.461871  1 O  px                 4     -0.267872  1 O  px         
    19     -0.153045  2 H  pz                24      0.153045  3 H  pz         

 Vector    9  Occ=0.000000D+00  E= 8.545358D-01  Symmetry=a1
              MO Center= -2.4D-15,  2.8D-16, -4.7D-01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      0.787221  2 H  s                 20      0.787221  3 H  s          
    16     -0.547465  2 H  s                 21     -0.547465  3 H  s          
     6      0.329172  1 O  pz                 3      0.319623  1 O  s          
    17      0.296348  2 H  px                22     -0.296348  3 H  px         
     2     -0.255712  1 O  s          

 Vector   10  Occ=0.000000D+00  E= 1.163485D+00  Symmetry=a1
              MO Center= -8.6D-16, -1.8D-17,  1.4D-01, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      1.279725  1 O  pz                 6     -0.754396  1 O  pz         
     3     -0.750184  1 O  s                 15      0.547420  2 H  s          
    20      0.547420  3 H  s                 19      0.250488  2 H  pz         
    24      0.250488  3 H  pz         

 Vector   11  Occ=0.000000D+00  E= 1.200389D+00  Symmetry=b2
              MO Center= -1.6D-17, -1.9D-16,  1.1D-01, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8     -1.025479  1 O  py                 5      0.967820  1 O  py         

 Vector   12  Occ=0.000000D+00  E= 1.253280D+00  Symmetry=b1
              MO Center= -8.3D-16, -3.5D-19,  1.2D-01, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      1.764697  1 O  px                16     -0.825968  2 H  s          
    21      0.825968  3 H  s                  4     -0.733899  1 O  px         
    15     -0.379694  2 H  s                 20      0.379694  3 H  s          
    17      0.302681  2 H  px                22      0.302681  3 H  px         
    19     -0.186824  2 H  pz                24      0.186824  3 H  pz         

 Vector   13  Occ=0.000000D+00  E= 1.444621D+00  Symmetry=a1
              MO Center= -5.2D-17, -6.8D-17, -5.9D-02, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.739197  1 O  pz                19     -0.545980  2 H  pz         
    24     -0.545980  3 H  pz                 2     -0.529408  1 O  s          
     3      0.507964  1 O  s                 15      0.332938  2 H  s          
    20      0.332938  3 H  s                 17     -0.328827  2 H  px         
    22      0.328827  3 H  px                16     -0.209825  2 H  s          

 Vector   14  Occ=0.000000D+00  E= 1.476304D+00  Symmetry=a2
              MO Center= -4.2D-15,  7.8D-17, -4.3D-01, r^2= 1.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.685632  2 H  py                23     -0.685632  3 H  py         

 Vector   15  Occ=0.000000D+00  E= 1.674768D+00  Symmetry=b2
              MO Center=  5.5D-15, -9.4D-17, -2.9D-01, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.767191  2 H  py                23      0.767191  3 H  py         
     8     -0.633433  1 O  py                11     -0.160750  1 O  d -1       


 center of mass
 --------------
 x =   0.00000000 y =   0.00000000 z =   0.09750368

 moments of inertia (a.u.)
 ------------------
           2.193344434586           0.000000000000           0.000000000000
           0.000000000000           6.315897898335           0.000000000000
           0.000000000000           0.000000000000           4.122553463750

  Mulliken analysis of the total density
  --------------------------------------

    Atom       Charge   Shell Charges
 -----------   ------   -------------------------------------------------------
    1 O    8     8.31   2.00  0.83  0.82  2.82  1.81  0.01
    2 H    1     0.85   0.69  0.07  0.09
    3 H    1     0.85   0.69  0.07  0.09

       Multipole analysis of the density wrt the origin
       ------------------------------------------------

     L   x y z        total         open         nuclear
     -   - - -        -----         ----         -------
     0   0 0 0     -0.000000      0.000000     10.000000

     1   1 0 0      0.000000      0.000000      0.000000
     1   0 1 0     -0.000000      0.000000      0.000000
     1   0 0 1     -0.808895      0.000000      0.000000

     2   2 0 0     -3.064509      0.000000      4.090545
     2   1 1 0      0.000000      0.000000      0.000000
     2   1 0 1     -0.000000      0.000000      0.000000
     2   0 2 0     -5.228664      0.000000      0.000000
     2   0 1 1      0.000000      0.000000      0.000000
     2   0 0 2     -4.376016      0.000000      1.960456


 Parallel integral file used       8 records with       0 large values

                   NWChem Extensible Many-Electron Theory Module
                   ---------------------------------------------

              ======================================================
                   This portion of the program was automatically
                  generated by a Tensor Contraction Engine (TCE).
                  The development of this portion of the program
                 and TCE was supported by US Department of Energy,
                Office of Science, Office of Basic Energy Science.
                      TCE is a product of Battelle and PNNL.
              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
              ======================================================

            General Information
            -------------------
      Number of processors :     8
         Wavefunction type : Restricted Hartree-Fock
          No. of electrons :    10
           Alpha electrons :     5
            Beta electrons :     5
           No. of orbitals :    48
            Alpha orbitals :    24
             Beta orbitals :    24
        Alpha frozen cores :     0
         Beta frozen cores :     0
     Alpha frozen virtuals :     0
      Beta frozen virtuals :     0
         Spin multiplicity : singlet 
    Number of AO functions :    24
       Number of AO shells :    12
        Use of symmetry is : on 
      Symmetry adaption is : on 
         Schwarz screening : 0.10D-09

          Correlation Information
          -----------------------
          Calculation type : Coupled-cluster singles & doubles w/ perturbation           
   Perturbative correction : (T)                                                         
            Max iterations :      100
        Residual threshold : 0.10D-06
     T(0) DIIS level shift : 0.00D+00
     L(0) DIIS level shift : 0.00D+00
     T(1) DIIS level shift : 0.00D+00
     L(1) DIIS level shift : 0.00D+00
     T(R) DIIS level shift : 0.00D+00
     T(I) DIIS level shift : 0.00D+00
   CC-T/L Amplitude update :  5-th order DIIS
                I/O scheme : Global Array Library
        L-threshold :  0.10D-06
        EOM-threshold :  0.10D-06
 no EOMCCSD initial starts read in
 TCE RESTART OPTIONS
 READ_INT:   F
 WRITE_INT:  F
 READ_TA:    F
 WRITE_TA:   F
 READ_XA:    F
 WRITE_XA:   F
 READ_IN3:   F
 WRITE_IN3:  F
 SLICE:      F
 D4D5:       F

            Memory Information
            ------------------
          Available GA space size is     524287424 doubles
          Available MA space size is     144177388 doubles

 Maximum block size supplied by input
 Maximum block size        16 doubles

 tile_dim =      8

 Block   Spin    Irrep     Size     Offset   Alpha
 -------------------------------------------------
   1    alpha     a1     3 doubles       0       1
   2    alpha     b1     1 doubles       3       2
   3    alpha     b2     1 doubles       4       3
   4    beta      a1     3 doubles       5       1
   5    beta      b1     1 doubles       8       2
   6    beta      b2     1 doubles       9       3
   7    alpha     a1     8 doubles      10       7
   8    alpha     a2     2 doubles      18       8
   9    alpha     b1     6 doubles      20       9
  10    alpha     b2     3 doubles      26      10
  11    beta      a1     8 doubles      29       7
  12    beta      a2     2 doubles      37       8
  13    beta      b1     6 doubles      39       9
  14    beta      b2     3 doubles      45      10

 Global array virtual files algorithm will be used

 Parallel file system coherency ......... OK

 #quartets = 3.081D+03 #integrals = 2.434D+04 #direct =  0.0% #cached =100.0%


 Integral file          = ./tce_cuda.aoints.0
 Record size in doubles =  65536        No. of integs per rec  =  43688
 Max. records in memory =      2        Max. records in file   =  52416
 No. of bits per label  =      8        No. of bits per value  =     64


File balance: exchanges=     0  moved=     0  time=   0.0


 Fock matrix recomputed
 1-e file size   =              190
 1-e file name   = ./tce_cuda.f1
 Cpu & wall time / sec            0.1            0.1

 tce_ao2e: fast2e=1
 half-transformed integrals in memory

 2-e (intermediate) file size =          734976
 2-e (intermediate) file name = ./tce_cuda.v2i
 Cpu & wall time / sec            0.1            0.1

 tce_mo2e: fast2e=1
 2-e integrals stored in memory

 2-e file size   =           126194
 2-e file name   = ./tce_cuda.v2
 Cpu & wall time / sec            0.1            0.1
 T1-number-of-tasks                    3

 t1 file size   =               33
 t1 file name   = ./tce_cuda.t1
 t1 file handle =       -999
 T2-number-of-boxes                   54

 t2 file size   =             4006
 t2 file name   = ./tce_cuda.t2
 t2 file handle =       -996

 CCSD iterations
 -----------------------------------------------------------------
 Iter          Residuum       Correlation     Cpu    Wall    V2*C2
 -----------------------------------------------------------------
    1   0.1070456887772  -0.2039386873789     0.1     0.1     0.0
    2   0.0294986807718  -0.2094619997092     0.1     0.1     0.0
    3   0.0105763599957  -0.2121844898871     0.0     0.1     0.0
    4   0.0042072568507  -0.2128564675719     0.1     0.1     0.0
    5   0.0017479975767  -0.2131115135048     0.0     0.1     0.0
 MICROCYCLE DIIS UPDATE:                    5                    5
    6   0.0001880601508  -0.2132610073945     0.0     0.1     0.0
    7   0.0000815201141  -0.2132697144617     0.0     0.1     0.0
    8   0.0000350162322  -0.2132697376807     0.1     0.1     0.0
    9   0.0000193757975  -0.2132697104821     0.0     0.1     0.0
   10   0.0000103080435  -0.2132698116584     0.1     0.1     0.0
 MICROCYCLE DIIS UPDATE:                   10                    5
   11   0.0000014547614  -0.2132700135646     0.0     0.1     0.0
   12   0.0000005664855  -0.2132699471930     0.1     0.1     0.0
   13   0.0000002613564  -0.2132699568216     0.0     0.1     0.0
   14   0.0000001403230  -0.2132699545939     0.0     0.1     0.0
   15   0.0000000746381  -0.2132699540642     0.1     0.1     0.0
 -----------------------------------------------------------------
 Iterations converged
 CCSD correlation energy / hartree =        -0.213269954064232
 CCSD total energy / hartree       =       -76.240077811240866

 Singles contributions

 Doubles contributions
 CCSD(T)
 Using CUDA CCSD(T) code
Warning: Please check whether you have 1 cuda devices per node
 ------------------------------------------------------------------------
 cuda                  30
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    26:  task tce energy
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 30.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
0:cuda:Received an Error in Communication
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section:                                                                                                                                                                                                                                                               


running on ubuntu 17.10, nvidia gt730.

Afik