Cuda compiling

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Clicked A Few Times
Threads 6
Posts 29
7:21:59 AM PST - Fri, Feb 5th 2016
May you add instruction of NWCHEM compiling on CUDA? This instruction is actual http://www.nwchem-sw.org/index.php/Release62:TCE#CCSD.28T.29_method_with_CUDA ?
Edited On 7:58:45 AM PST - Fri, Feb 5th 2016 by KAZat

Forum Vet
Threads 9
Posts 1570
10:36:50 AM PST - Fri, Feb 5th 2016
http://www.nwchem-sw.org/index.php/Release66:TCE#CCSD.28T.29_method_with_CUDA

http://www.nwchem-sw.org/index.php/Compiling_NWChem#Example:_OLCF_Titan

Clicked A Few Times
Threads 6
Posts 29
7:58:20 AM PST - Wed, Feb 10th 2016
My installation nwchem on cuda is fail. I have standart problems with SLP the basic block and this
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZNSt8_Rb_treeIiSt4pairIKiSt3setIPvSt4lessIS3_ESaIS3_EEESt10_Select1stIS8_ES4_IiESaIS8_EE12_M_erase_auxESt23_Rb_tree_const_iteratorIS8_E[_ZNSt8_Rb_treeIiSt4pairIKiSt3setIPvSt4lessIS3_ESaIS3_EEESt10_Select1stIS8_ES4_IiESaIS8_EE12_M_erase_auxESt23_Rb_tree_const_iteratorIS8_E]+0x23): undefined reference to `std::_Rb_tree_rebalance_for_erase(std::_Rb_tree_node_base*, std::_Rb_tree_node_base&)'
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(memory.o): In function `std::_Rb_tree<void*, std::pair<void* const, int>, std::_Select1st<std::pair<void* const, int> >, std::less<void*>, std::allocator<std::pair<void* const, int> > >::_M_erase_aux(std::_Rb_tree_const_iterator<std::pair<void* const, int> >)':
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZNSt8_Rb_treeIPvSt4pairIKS0_iESt10_Select1stIS3_ESt4lessIS0_ESaIS3_EE12_M_erase_auxESt23_Rb_tree_const_iteratorIS3_E[_ZNSt8_Rb_treeIPvSt4pairIKS0_iESt10_Select1stIS3_ESt4lessIS0_ESaIS3_EE12_M_erase_auxESt23_Rb_tree_const_iteratorIS3_E]+0x23): undefined reference to `std::_Rb_tree_rebalance_for_erase(std::_Rb_tree_node_base*, std::_Rb_tree_node_base&)'
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(memory.o): In function `__gnu_cxx::new_allocator<std::_Rb_tree_node<void*> >::deallocate(std::_Rb_tree_node<void*>*, unsigned long)':
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeIPvEE10deallocateEPS3_m[_ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeIPvEE10deallocateEPS3_m]+0x1c): undefined reference to `operator delete(void*)'
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(memory.o): In function `__gnu_cxx::new_allocator<std::_Rb_tree_node<void*> >::allocate(unsigned long, void const*)':
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeIPvEE8allocateEmPKv[_ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeIPvEE8allocateEmPKv]+0x2c): undefined reference to `std::__throw_bad_alloc()'
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeIPvEE8allocateEmPKv[_ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeIPvEE8allocateEmPKv]+0x46): undefined reference to `operator new(unsigned long)'
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(memory.o): In function `__gnu_cxx::new_allocator<std::_Rb_tree_node<std::pair<void* const, int> > >::allocate(unsigned long, void const*)':
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeISt4pairIKPviEEE8allocateEmPKv[_ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeISt4pairIKPviEEE8allocateEmPKv]+0x2c): undefined reference to `std::__throw_bad_alloc()'
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeISt4pairIKPviEEE8allocateEmPKv[_ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeISt4pairIKPviEEE8allocateEmPKv]+0x45): undefined reference to `operator new(unsigned long)'
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(memory.o): In function `__gnu_cxx::new_allocator<std::_Rb_tree_node<std::pair<int const, std::set<void*, std::less<void*>, std::allocator<void*> > > > >::allocate(unsigned long, void const*)':
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeISt4pairIKiSt3setIPvSt4lessIS5_ESaIS5_EEEEE8allocateEmPKv[_ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeISt4pairIKiSt3setIPvSt4lessIS5_ESaIS5_EEEEE8allocateEmPKv]+0x2c): undefined reference to `std::__throw_bad_alloc()'
tmpxft_00007d5b_00000000-3_memory.cudafe1.cpp.text._ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeISt4pairIKiSt3setIPvSt4lessIS5_ESaIS5_EEEEE8allocateEmPKv[_ZN9__gnu_cxx13new_allocatorISt13_Rb_tree_nodeISt4pairIKiSt3setIPvSt4lessIS5_ESaIS5_EEEEE8allocateEmPKv]+0x4c): undefined reference to `operator new(unsigned long)'
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(memory.o).eh_frame+0xcb): undefined reference to `__gxx_personality_v0'
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(sd_t_total.o).eh_frame+0xeb): undefined reference to `__gxx_personality_v0'
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

without cuda Nwchem worked.
My steps:

export ARMCI_NETWORK="MPI-PR"
export BLASOPT="-L/MD/azat/Openblas/lib -lopenblas -lpthread -lrt"
export BLAS_SIZE="4"
export CUDA="nvcc"
export CUDA_FLAGS="-arch sm_20 "
export CUDA_INCLUDE="-I. -I/usr/local/cuda-6.5/include"
export CUDA_LIBS="-L/usr/local/cuda-6.5/lib64 -L/usr/local/cuda-6.5/lib -lcudart"
export FC="gfortran"
LD_LIBRARY_PATH="/usr/local/cuda-6.5/lib64:/root/.local/Tcl/lib:/home/azat/Downloads/amber14/lib:/usr/lib64/mpi/gcc/openmpi/lib64:/MD/azat/Openblas/lib:/usr/local/lib:/usr/lib64/mpi/gcc/openmpi/lib64:/MD/azat/Openblas/lib"
export NWCHEM_MODULES="all"
export NWCHEM_TARGET="LINUX64"
export NWCHEM_TOP="/MD/azat/nwchem-6.6"
export TCE_CUDA="Y"
export USE_64TO32="y"
export USE_MPI="y"

make nwchem_config
make 64_to_32
make > make.log

linux432:/MD/azat/nwchem-6.6/src # nvcc --version
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c) 2005-2014 NVIDIA Corporation
Built on Thu_Jul_17_21:41:27_CDT_2014
Cuda compilation tools, release 6.5, V6.5.12

NVIDIA 650 Ti

Gromacs programm package work with CUDA.

When I tryed install with
LAPACK_SIZE=4
SCALAPACK_SIZE=4
SCALAPACK=-lsci_pgi_mp
BLASOPT=-lsci_pgi_mp

I had error: cannot found: -lsci_pgi_mp.
Im not used: module load cudatoolkit, because I can’t add cudatoolkit in environment module
Edited On 8:13:27 AM PST - Wed, Feb 10th 2016 by KAZat

Forum Vet
Threads 9
Posts 1570
12:17:43 PM PST - Wed, Feb 10th 2016
-lstdc++ missing
Please add -lstdc++ from your CUDA_LIBS setting, e.g.

export CUDA_LIBS="-L/usr/local/cuda-6.5/lib64 -L/usr/local/cuda-6.5/lib -lcudart -lstdc++"

Clicked A Few Times
Threads 6
Posts 29
11:23:09 AM PST - Thu, Feb 11th 2016
Thank you! I performed QA test from the /nwchem/QA/tests/tce_cuda. log file on the bottom.
But when I start my jobs, I feel that CUDA is not use. Maybe you have solution?

My tce cuda test file: 

argument  1 = tce_cuda.nw



======================== echo of input deck ========================

  2. Test for CCSD[T] & CCDS(T) codes in the TCE module
  3. Reference data obtained by an independent code are

  5. CCSD(T) -0.21632467284
  6. CCSD[T] -0.21640986353

  8. in units of hartree.

  10. The (T) & [T] codes and the reference data have been
  11. provided by Alex A. Auer (University of Waterloo)

start tce_ccsd_t_h2o

echo

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

scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end

tce
ccsd(t)
io ga
cuda 1
end

task tce energy
====================================================================


                                        

                                        




             Northwest Computational Chemistry Package (NWChem) 6.6

             ------------------------------------------------------




                   Environmental Molecular Sciences Laboratory

                      Pacific Northwest National Laboratory

                               Richland, WA 99352



                             Copyright (c) 1994-2015

                      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        = linux432

   program         = nwchem

   date            = Thu Feb 11 21:30:44 2016



   compiled        = Thu_Oct_08_19:27:34_2015

   source          = /MD/azat/nwchem-6.6

   nwchem branch   = 6.6

   nwchem revision = N/A

   ga revision     = N/A

   input           = tce_cuda.nw

   prefix          = tce_ccsd_t_h2o.

   data base       = ./tce_ccsd_t_h2o.db

   status          = startup

   nproc           =        1

   time left       =     -1s





          Memory information

          ------------------



   heap     =   13107194 doubles =    100.0 Mbytes

   stack    =   13107199 doubles =    100.0 Mbytes

   global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)

   total    =   52428793 doubles =    400.0 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

==============================================================================




 library name resolved from: .nwchemrc

 library file name is: </MD/azat/nwchem/data/libraries/>

 

                     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_ccsd_t_h2o.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_ccsd_t_h2o.aoints.0

Record size in doubles =    65536    No. of integs per rec  =    43688

Max. records in memory =        2    Max. records in file   =  4091248

No. of bits per label  =        8    No. of bits per value  =       64




             iter       energy          gnorm     gmax       time

            ----- ------------------- --------- --------- --------

                1      -75.9919313494  8.32D-01  3.68D-01      0.3

                2      -76.0245328052  1.73D-01  7.81D-02      0.3

                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      0.3

                6      -76.0268078572  2.85D-12  1.15D-12      0.3




      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 =      0.1s





      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= -2.5D-17,  8.8D-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=  6.9D-18,  4.2D-35, -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=  1.9D-16, -4.5D-18,  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= -1.4D-16,  2.1D-16,  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= -6.4D-17,  3.6D-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=  4.4D-16, -3.6D-32, -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= -2.6D-16,  3.3D-32, -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=  7.5D-17, -1.3D-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=  2.1D-17,  3.8D-18,  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= -2.9D-16,  6.4D-17,  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=  6.9D-17, -1.4D-31,  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= -9.4D-16,  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= -7.1D-15, -3.4D-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=  9.0D-15, -2.0D-16, -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       1 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 :     1

        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      26213824 doubles

         Available MA space size is      26212588 doubles



Maximum block size        24 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_ccsd_t_h2o.aoints.0

Record size in doubles =    65536    No. of integs per rec  =    43688

Max. records in memory =        2    Max. records in file   =  4091248

No. of bits per label  =        8    No. of bits per value  =       64




Fock matrix recomputed

1-e file size   =              190

1-e file name   = ./tce_ccsd_t_h2o.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_ccsd_t_h2o.v2i

Cpu & wall time / sec            0.5            0.5



tce_mo2e: fast2e=1

2-e integrals stored in memory



2-e file size   =           126194

2-e file name   = ./tce_ccsd_t_h2o.v2 

Cpu & wall time / sec            0.3            0.4

T1-number-of-tasks                    3



t1 file size   =               33

t1 file name   = ./tce_ccsd_t_h2o.t1 

t1 file handle =       -999

T2-number-of-boxes                   54



t2 file size   =             4006

t2 file name   = ./tce_ccsd_t_h2o.t2 

t2 file handle =       -996



CCSD iterations

-----------------------------------------------------------------

Iter          Residuum       Correlation     Cpu    Wall    V2*C2

-----------------------------------------------------------------

   1   0.1070456887772  -0.2039386873789     0.2     0.2     0.0

   2   0.0294986807718  -0.2094619997092     0.2     0.2     0.0

   3   0.0105763599957  -0.2121844898871     0.2     0.2     0.0

   4   0.0042072568507  -0.2128564675719     0.2     0.2     0.0

   5   0.0017479975767  -0.2131115135048     0.2     0.2     0.0

MICROCYCLE DIIS UPDATE:                    5                    5

   6   0.0001880601508  -0.2132610073945     0.2     0.2     0.0

   7   0.0000815201141  -0.2132697144617     0.2     0.2     0.0

   8   0.0000350162322  -0.2132697376807     0.2     0.2     0.0

   9   0.0000193757975  -0.2132697104821     0.2     0.2     0.0

  10   0.0000103080435  -0.2132698116584     0.2     0.2     0.0

MICROCYCLE DIIS UPDATE:                   10                    5

  11   0.0000014547614  -0.2132700135646     0.2     0.2     0.0

  12   0.0000005664855  -0.2132699471930     0.2     0.2     0.0

  13   0.0000002613564  -0.2132699568216     0.2     0.2     0.0

  14   0.0000001403230  -0.2132699545939     0.2     0.2     0.0

  15   0.0000000746381  -0.2132699540642     0.2     0.2     0.0

-----------------------------------------------------------------

Iterations converged

CCSD correlation energy / hartree =        -0.213269954064232

CCSD total energy / hartree       =       -76.240077811241036



Singles contributions



Doubles contributions

CCSD(T)

Using plain CCSD(T) code

            total no. of tasks          230

total no. of tasks / no. procs          230

                        wl_min           12           1.5

                        wl_max        13824           4.9

       thresh for no. of tasks          230



CCSD[T]  correction energy / hartree =        -0.003139909173626

CCSD[T] correlation energy / hartree =        -0.216409863237859

CCSD[T] total energy / hartree       =       -76.243217720414663

CCSD(T)  correction energy / hartree =        -0.003054718622066

CCSD(T) correlation energy / hartree =        -0.216324672686299

CCSD(T) total energy / hartree       =       -76.243132529863104

Cpu & wall time / sec            0.1            0.1



Parallel integral file used       1 records with       0 large values




Task  times  cpu:        4.0s     wall:        4.8s




                               NWChem Input Module

                               -------------------




Summary of allocated global arrays



 No active global arrays





                        GA Statistics for process    0

                        ------------------------------



      create   destroy   get      put      acc     scatter   gather  read&inc
calls: 2123 2123 2.17e+05 7858 4.88e+04 0 0 7.23e+04
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.17e+08 1.14e+07 1.81e+07 0.00e+00 0.00e+00 5.78e+05
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 6895496 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 18 27
current total bytes 0 0
maximum total bytes 1061744 22509656
maximum total K-bytes 1062 22510
maximum total M-bytes 2 23


                                    CITATION

                                    --------

               Please cite the following reference when publishing

                          results obtained with NWChem:



                M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,

             T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,

                       E. Apra, T.L. Windus, W.A. de Jong

                "NWChem: a comprehensive and scalable open-source

                 solution for large scale molecular simulations"

                     Comput. Phys. Commun. 181, 1477 (2010)

                          doi:10.1016/j.cpc.2010.04.018



                                     AUTHORS

                                     -------

         E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,

      T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,

       J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,

      S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,

   V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,

      A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,

    J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,

     M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,

   M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,

     Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,

     G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,

     J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,

     P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,

   D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,

    J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,

     T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,

     M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.



Total times  cpu:        4.1s     wall:        4.9s

Forum Vet
Threads 9
Posts 1570
12:01:30 PM PST - Thu, Feb 11th 2016
TCE_CUDA=y
I agree that your runs are not using the Cuda code. If the Cuda code is used, you should see the following lines in your output
 Using CUDA CCSD(T) code
Using   1 device per node

Instead, this is what you are getting
Using plain CCSD(T) code


My suggestion is to try to recompile the Cuda code. The quickest way is the following
export TCE_CUDA=y
cd $NWCHEM_TOP/src/tce/ccsd_t
touch `egrep -l TCE_CUDA *`
make
cd ..
touch `egrep -l TCE_CUDA *`
make
cd ..
make link

Clicked A Few Times
Threads 6
Posts 29
1:30:55 PM PST - Thu, Feb 11th 2016
Short results (Maybe it is help)
1)touch `egrep -l TCE_CUDA *`
 make

......

 ccsd_t_gpu.F:2: note: get vectype with 2 units of type integer(kind=8)

 ccsd_t_gpu.F:2: note: vectype: vector(2) integer(kind=8)

 ccsd_t_gpu.F:2: note: not vectorized: no vectype for stmt: energy_l ={v} {CLOBBER};

  scalar_type: real(kind=8)[2]

 ccsd_t_gpu.F:2: note: === vect_pattern_recog ===
 ccsd_t_gpu.F:2: note: === vect_analyze_dependences ===
 ccsd_t_gpu.F:2: note: === vect_analyze_data_refs_alignment ===
 ccsd_t_gpu.F:2: note: vect_compute_data_ref_alignment:

 ccsd_t_gpu.F:2: note: misalign = 0 bytes of ref cuda_device_number

 ccsd_t_gpu.F:2: note: === vect_analyze_data_ref_accesses ===
 ccsd_t_gpu.F:2: note: not consecutive access cuda_device_number ={v} {CLOBBER}; 



 ccsd_t_gpu.F:2: note: === vect_analyze_slp ===
 ccsd_t_gpu.F:2: note: Failed to SLP the basic block.

 ccsd_t_gpu.F:2: note: not vectorized: failed to find SLP opportunities in basic block.

 make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'

 make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'

 Got lock on /MD/azat/nwchem-6.6/lib/LINUX64/libtce.lock

 ar r /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a ccsd_t_gpu.o

 echo /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a

 /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a

 make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'

2) cd ..
  linux432:/MD/azat/nwchem-6.6/src/tce # touch `egrep -l TCE_CUDA *`



  ...

 egrep: gradients: Is a directory

 egrep: include: Is a directory

 egrep: ipccsd: Is a directory

 egrep: lccd: Is a directory

 egrep: lccsd: Is a directory

 egrep: lrh: Is a directory

 egrep: mbpt1: Is a directory

 egrep: mbpt2: Is a directory

 egrep: mbpt3: Is a directory

 egrep: mbpt4: Is a directory

 egrep: mrcc: Is a directory

 egrep: qcisd: Is a directory

 egrep: response: Is a directory

 egrep: sort: Is a directory

3) linux432:/MD/azat/nwchem-6.6/src/tce # make

 ...

 Making all in sort

 make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'

 make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'

 make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.

 make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'

 make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'

 make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'

 make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'

 make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce'

 Got lock on /MD/azat/nwchem-6.6/lib/LINUX64/libtce.lock

 ar r /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a tce_input.o tce_energy.o

 echo /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a

 /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a

 make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce'
4) linux432:/MD/azat/nwchem-6.6/src # make link
 make nwchem.o stubs.o
make[1]: Entering directory `/MD/azat/nwchem-6.6/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src'
gfortran -L/MD/azat/nwchem-6.6/lib/LINUX64 -L/MD/azat/nwchem-6.6/src/tools/install/lib -o /MD/azat/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -l64to32 -L/MD/azat/Openblas/lib -lopenblas -lpthread -lrt -lnwclapack -lnwcblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi -L/usr/local/cuda-6.5/lib64 -L/usr/local/cuda-6.5/lib -lcudart -lstdc++ -lrt -lm -lpthread

Test result again
Iterations converged
CCSD correlation energy / hartree =        -0.213269954064232

CCSD total energy / hartree       =       -76.240077811241036



Singles contributions



Doubles contributions

CCSD(T)

Using plain CCSD(T) code

            total no. of tasks          230

total no. of tasks / no. procs          230

                        wl_min           12           1.5

                        wl_max        13824           4.9

       thresh for no. of tasks          230



CCSD[T]  correction energy / hartree =        -0.003139909173626

CCSD[T] correlation energy / hartree =        -0.216409863237859

CCSD[T] total energy / hartree       =       -76.243217720414663

CCSD(T)  correction energy / hartree =        -0.003054718622066

CCSD(T) correlation energy / hartree =        -0.216324672686299

CCSD(T) total energy / hartree       =       -76.243132529863104

Cpu & wall time / sec            0.1            0.1



Parallel integral file used       1 records with       0 large values




Task  times  cpu:        5.4s     wall:        7.1s

Forum Vet
Threads 9
Posts 1570
4:57:43 PM PST - Thu, Feb 11th 2016
Please send the complete output of the following commands
cd $NWCHEM_TOP/src/tce
touch tce_energy.F tce_input.F
make tce_energy.o tce_input.o

Clicked A Few Times
Threads 6
Posts 29
5:09:51 AM PST - Fri, Feb 12th 2016
/MD/azat/nwchem-6.6/bin/LINUX64/depend.x -I./include -I/MD/azat/nwchem-6.6/src/tools/install/include > dependencies
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I./include -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DTCE_CUDA -c -o tce_energy.o tce_energy.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I./include -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DTCE_CUDA -c -o tce_input.o tce_input.F

Forum Vet
Threads 9
Posts 1570
9:24:40 AM PST - Fri, Feb 12th 2016
looks good
This looks good
Please do the following
cd $NWCHEM_TOP/src/tce
make
cd ..
make link

Clicked A Few Times
Threads 6
Posts 29
9:49:07 AM PST - Fri, Feb 12th 2016
linux432:/MD/azat/nwchem-6.6/src/tce # make

gfortran -c -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I./include -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DTCE_CUDA tce_input.F
gfortran -c -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I./include -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DTCE_CUDA tce_energy.F
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce'
make[1]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce'
Making all in include
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/include'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/include'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/include'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/include'
Making all in diis
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis'
Making all in diis2
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis2'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis2'
Making all in diis3
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis3'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/diis3'
Making all in gradients
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/gradients'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/gradients'
Making all in ccsd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd'
Making all in ccsd_lambda
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_lambda'
Making all in eomccsd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd'
Making all in ccsd_t
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_t'
Making all in cr-eomccsd_t
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr-eomccsd_t'
Making all in lrh
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lrh'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lrh'
Making all in emb
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/emb'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/emb'
Making all in response
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/response'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/response'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/response'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/response'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/response'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/response'
Making all in ccsd_yr
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_yr'
Making all in ccsd_alpha
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_alpha'
Making all in ccsd_beta
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_beta'
Making all in ccd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccd'
Making all in lccd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccd'
Making all in lccsd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/lccsd'
Making all in qcisd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/qcisd'
Making all in cc3
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cc3'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cc3'
Making all in mbpt1
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt1'
Making all in mbpt2
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt2'
Making all in mbpt3
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt3'
Making all in mbpt4
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/mbpt4'
Making all in cis
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cis'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cis'
Making all in cisd
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisd'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisd'
Making all in cisdt
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdt'
Making all in cisdtq
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cisdtq'
Making all in ccsdt
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt'
Making all in ccsdt_lambda
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsdt_lambda'
Making all in eomccsdt
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsdt'
Making all in ccsd_act
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/ccsd_act'
Making all in eomccsd_act
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/eomccsd_act'
Making all in cr_eomccsd_t_act
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/cr_eomccsd_t_act'
Making all in sort
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce/sort'
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/tce'
Got lock on /MD/azat/nwchem-6.6/lib/LINUX64/libtce.lock
ar r /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a tce_input.o tce_energy.o
echo /MD/azat/nwchem-6.6/lib/LINUX64/libtce.a
/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/tce'


linux432:/MD/azat/nwchem-6.6/src # make link

make nwchem.o stubs.o
make[1]: Entering directory `/MD/azat/nwchem-6.6/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src'
gfortran -L/MD/azat/nwchem-6.6/lib/LINUX64 -L/MD/azat/nwchem-6.6/src/tools/install/lib -o /MD/azat/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -l64to32 -L/MD/azat/Openblas/lib -lopenblas -lpthread -lrt -lnwclapack -lnwcblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi -L/usr/local/cuda-6.5/lib64 -L/usr/local/cuda-6.5/lib -lcudart -lstdc++ -lrt -lm -lpthread 


Iterations converged

CCSD correlation energy / hartree =        -0.213269954064232

CCSD total energy / hartree       =       -76.240077811241036



Singles contributions



Doubles contributions

CCSD(T)

Using plain CCSD(T) code

            total no. of tasks          230

total no. of tasks / no. procs          230

                        wl_min           12           1.5

                        wl_max        13824           4.9

       thresh for no. of tasks          230



CCSD[T]  correction energy / hartree =        -0.003139909173626

CCSD[T] correlation energy / hartree =        -0.216409863237859

CCSD[T] total energy / hartree       =       -76.243217720414663

CCSD(T)  correction energy / hartree =        -0.003054718622066

CCSD(T) correlation energy / hartree =        -0.216324672686299

CCSD(T) total energy / hartree       =       -76.243132529863104

Cpu & wall time / sec            0.1            0.1



Parallel integral file used       1 records with       0 large values




Task  times  cpu:        5.7s     wall:        7.4s

Clicked A Few Times
Threads 6
Posts 29
9:56:34 AM PST - Fri, Feb 12th 2016
I reinstalled Nvidia driver already. It didn’t help.
Edited On 12:07:28 AM PST - Mon, Feb 15th 2016 by KAZat

Clicked A Few Times
Threads 6
Posts 29
2:20:43 PM PST - Tue, Feb 16th 2016
Im sorry, may be you have any idea for solve this problem?

Forum Vet
Threads 9
Posts 1570
2:49:00 PM PST - Tue, Feb 16th 2016
Please try the following (and report back the full log of what happened)

cd $NWCHEM_TOP
wget http://www.nwchem-sw.org/images/Cudabug.patch.gz
gzip -d Cudabug.patch.gz
patch -p0 < Cudabug.patch
cd src/tce
make

Clicked A Few Times
Threads 6
Posts 29
1:23:27 AM PST - Wed, Feb 17th 2016
Thank you for reply.

linux432:/MD/azat/nwchem-6.6/src/tce # make
gfortran -c -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I./include -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DTCE_CUDA tce_energy.F
tce_energy.F:3384.13:

            zwrite(6,*) ' executing CUDA '                             

            1
Error: Unclassifiable statement at (1)
make: *** [/MD/azat/nwchem-6.6/lib/LINUX64/libtce.a(tce_energy.o)] Error 1

Just Got Here
Threads 0
Posts 1
8:54:41 AM PST - Wed, Feb 17th 2016
I am trying to run on computer cluster with GPU. However even I have OMP_NUM_THREADS=1 and MKL_NUM_THREADS=1 the NWCHEm still generates several threads on a node. Why is that? Does someone see it and how I can control extra threads not to be generated?


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