win32

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Gets Around
Threads 31
Posts 101
Hi,

The last time I compiled NWChem on Windows10 two years ago. Now I have a new computer with the current MinGW installation. The same code, with the same patches, gives a non-working program.

Example:
 argument  1 = !task.nw



============================== echo of input deck ==============================
echo
start nw

charge 0

geometry    # noautoz noautosym
 #symmetry d2h
       O   0.00000000   0.00000000   0.11663000   # 1
       H  -0.75941000   0.00000000  -0.46651000   # 2
       H   0.75941000   0.00000000  -0.46651000   # 3
end

basis spherical
 * library def2-svpd
end

dft
 cgmin
 xc pbe0
end

task DFT property


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


                                         
                                         


              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        = MSI
    program         = nwchem.exe
    date            = Fri Jul 28 13:16:58 2017

    compiled        = Fri_Jul_28_10:50:32_2017
    source          = D:/MinGW/msys/1.0/home/Layruoru/nwchem-6.6
    nwchem branch   = 6.6
    nwchem revision = 27746
    ga revision     = 10594
    input           = !task.nw
    prefix          = nw.
    data base       = ./nw.db
    status          = startup
    nproc           =        1
    time left       =     -1s



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

    heap     =   13107197 doubles =    100.0 Mbytes
    stack    =   13107198 doubles =    100.0 Mbytes
    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total    =   52428795 doubles =    400.0 Mbytes
    verify   = yes
    hardfail = no 


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

  0 permanent = .
  0 scratch   = .




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



 Scaling coordinates for geometry "geometry" by  1.889725989
 (inverse scale =  0.529177249)

 C2V symmetry detected

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


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

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.11662800
    2 H                    1.0000    -0.75941000     0.00000000    -0.46651200
    3 H                    1.0000     0.75941000     0.00000000    -0.46651200

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

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.1913052225

            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                       0.95747
    2 Stretch                  1     3                       0.95747
    3 Bend                     2     1     3               104.95972


            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.11662800
 H                    -0.75941000     0.00000000    -0.46651200
 H                     0.75941000     0.00000000    -0.46651200

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.80936  |     0.95747
    3 H                |   1 O                |     1.80936  |     0.95747
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.96
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



  library name resolved from: environment
  library file name is: <../usr.local.lib.nwchem/libraries/>
  


 Summary of "ao basis" -> "" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                         def2-svpd                  on all atoms 


                              NWChem Property Module
                              ----------------------


  itol2e modified to match energy
  convergence criterion.

                                 NWChem DFT Module
                                 -----------------


                      Basis "ao basis" -> "ao basis" (spherical)
                      -----
  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  2.26617678E+03 -0.005343
  1 S  3.40870102E+02 -0.039890
  1 S  7.73631352E+01 -0.178539
  1 S  2.14796449E+01 -0.464277
  1 S  6.65894331E+00 -0.443097

  2 S  8.09759757E-01  1.000000

  3 S  2.55307722E-01  1.000000

  4 S  7.65724532E-02  1.000000

  5 P  1.77215043E+01  0.043395
  5 P  3.86355054E+00  0.230941
  5 P  1.04809209E+00  0.513753

  6 P  2.76415444E-01  1.000000

  7 P  6.90022764E-02  1.000000

  8 D  1.20000000E+00  1.000000

  9 D  1.79920243E-01  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.30107010E+01  0.019682
  1 S  1.96225720E+00  0.137965
  1 S  4.44537960E-01  0.478319

  2 S  1.21949620E-01  1.000000

  3 P  8.00000000E-01  1.000000

  4 P  1.17040990E-01  1.000000



 Summary of "ao basis" -> "ao basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                         def2-svpd                 9       23   4s3p2d
 H                         def2-svpd                 4        8   2s2p




 Summary of "ao basis" -> "ao basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                         def2-svpd                 9       23   4s3p2d
 H                         def2-svpd                 4        8   2s2p


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    10
           Alpha electrons :     5
            Beta electrons :     5
          Charge           :     0
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations:  30
          AO basis - number of functions:    39
                     number of shells:    17
          Convergence on energy requested: 1.00D-07
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         PBE0 Method XC Functional
                     Hartree-Fock (Exact) Exchange  0.250          
          PerdewBurkeErnzerhof Exchange Functional  0.750          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  fine      
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          O                   0.60       70           7.0       590
          H                   0.35       60           7.0       590
          Grid pruning is: on 
          Number of quadrature shells:   190
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters         30 iters            30 iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-11
          AO Gaussian exp screening on grid/accAOfunc:  16
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08


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

 Sum of atomic energies:         -75.69284011
 ------------------------------------------------------------------------
 spcart_bra2etran: nbf_xj.ne.nbf_sj  (xj-sj) =                   5
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    22: task DFT property
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 This error has not yet been assigned to a category
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


 For further details see manual section: No section for this category                                                                                                                                                                                                                                   


Any suggestions?

Forum Vet
Threads 7
Posts 1355
I am assuming that your win32 environment uses GNU compilers of version 6 or (later). You can check your version by typing
gcc -v

Several patches are required for gcc/gfortran 6 to make NWChem 6.6 to work.
http://www.nwchem-sw.org/index.php/Download#Patches_for_the_27746_revision_of_NWChem_6.6

http://www.nwchem-sw.org/download.php?f=Gcc6_optfix.patch.gz
http://www.nwchem-sw.org/download.php?f=Txs_gcc6.patch.gz

By the way, there is now a third option available for running NWChem on Windows 10 (other than cygwin and mingw), that is
Windows Subsystem for Linux (WSL)
I strongly recommend this option since the installation is no different than any linux install

https://msdn.microsoft.com/en-us/commandline/wsl/install_guide
Edited On 11:41:16 AM PDT - Fri, Jul 28th 2017 by Edoapra

Gets Around
Threads 31
Posts 101

Apply all patches disabled COSMO.


Quote:

By the way, there is now a third option available for running NWChem on Windows 10 (other than cygwin and mingw), that is
Windows Subsystem for Linux (WSL)
I strongly recommend this option since the installation is no different than any linux install

https://msdn.microsoft.com/en-us/commandline/wsl/install_guide

Yes, I'm already working on this.
However, in any case, this will be only my personal problem solution.
Such a technique can not be recommended for people who work with NWChem in conjunction with my programs.

Forum Vet
Threads 7
Posts 1355


Could you provide more details on this? What do you exactly mean?
Thanks

Gets Around
Threads 31
Posts 101
Quote:Edoapra Aug 1st 9:06 am


Could you provide more details on this? What do you exactly mean?
Thanks


If I apply all patches and use the current MinGW compiler, then the COSMO procedure says that it has converged in one iteration. That is, it does not really do anything.

Forum Vet
Threads 7
Posts 1355
Could you provide the input and output file of this failure?
Could you provide the version of gcc and gfortran used by mingw, too?
Thanks
Edited On 8:27:36 AM PDT - Wed, Aug 2nd 2017 by Edoapra

Forum Vet
Threads 7
Posts 1355
patch for gcc6 an later
Could you try to apply the following patch
http://www.nwchem-sw.org/images/Linux32_gcc7_nwchem66.patch.gz

Gets Around
Threads 31
Posts 101
Quote:Edoapra Aug 2nd 1:21 pm
Could you try to apply the following patch
http://www.nwchem-sw.org/images/Linux32_gcc7_nwchem66.patch.gz

$ _run.sh
cat: /proc/cpuinfo: No such file or directory
cat: /home/Layruoru/nwchem-6.6/src/tools/build/config.h: No such file or directory
test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /home/Layruoru/nwchem-6.6/lib/LINUX || mkdir -p /home/Layruoru/nwchem-6.6/lib/LINUX
test -d /home/Layruoru/nwchem-6.6/bin/LINUX || mkdir -p /home/Layruoru/nwchem-6.6/bin/LINUX
./util/util_nwchem_version.bash
which: svn: unknown command
Making libraries in tools
cat: /proc/cpuinfo: No such file or directory
cat: /home/Layruoru/nwchem-6.6/src/tools/build/config.h: No such file or directory
rm -f ./*.FC.stamp
echo "" > gfortran.FC.stamp
rm -f ./*.CC.stamp
echo "" > cc.CC.stamp
rm -rf build install
rm -f ./*.DIR.stamp
echo "" > ga-5-4.DIR.stamp

*** Configuring Parallel Tools ****

which: svn: unknown command
../ga-5-4/configure --prefix=/home/Layruoru/nwchem-6.6/src/tools/install --with-tcgmsg --with-mpi=-I/home/Layruoru/MPICH2/include -L/home/Layruoru/MPICH2/lib -lfmpich2g -lmpi /home/Layruoru/MPICH2 --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack --without-blas --with-mpi-ts CC=cc CXX=g++ F77=gfortran FFLAGS=-fno-aggressive-loop-optimizations -m32 CFLAGS=-m32 ARMCI_DEFAULT_SHMMAX_UBOUND=131072
checking build system type... i686-pc-mingw32
checking host system type... i686-pc-mingw32
checking for TARGET base (64bit-ness checked later)... UNKNOWN
checking whether we think this system is what we call SYSV... no
checking whether we are cross compiling... no
checking for a BSD-compatible install... /bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking whether make supports nested variables... yes
checking whether to enable maintainer-specific portions of Makefiles... no
configure: Detected VPATH build
configure:
configure: C compiler
configure:
checking for style of include used by make... GNU
checking whether the C compiler works... no
configure: error: in `/home/Layruoru/nwchem-6.6/src/tools/build':
configure: error: C compiler cannot create executables
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

Gets Around
Threads 31
Posts 101
Quote:Edoapra Aug 2nd 8:25 am
Could you provide the input and output file of this failure?
Could you provide the version of gcc and gfortran used by mingw, too?
Thanks


$ 
gfortran.exe --version
GNU Fortran (MinGW.org GCC-6.3.0-1) 6.3.0
Copyright (C) 2016 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.  There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

$ gcc --version
gcc.exe (MinGW.org GCC-6.3.0-1) 6.3.0
Copyright (C) 2016 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.  There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.



input
echo
start nw

memory stack 460 mb  heap 80 mb global 900 mb

charge 0

geometry    
       O   0.00000000   0.00000000   0.11663000   
       H  -0.75941000   0.00000000  -0.46651000  
       H   0.75941000   0.00000000  -0.46651000  
end 

basis spherical
 * library def2-svpd
end 

dft 
 cgmin 
 xc pbe0
end 

cosmo 
 dielec 78.4
end 

task DFT energy 


output
 argument  1 = !task.nw



============================== echo of input deck ==============================
echo
start nw

memory stack 460 mb  heap 80 mb global 900 mb

charge 0

geometry
       O   0.00000000   0.00000000   0.11663000   
       H  -0.75941000   0.00000000  -0.46651000   
       H   0.75941000   0.00000000  -0.46651000   
end

basis spherical
 * library def2-svpd
end

dft
 cgmin
 xc pbe0
end

cosmo
 dielec 78.4
end

task DFT 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        = MSI
    program         = nwchem.exe
    date            = Thu Aug 03 13:36:16 2017

    compiled        = Thu_Jul_27_14:04:39_2017
    source          = D:/MinGW/msys/1.0/home/Layruoru/nwchem-6.6
    nwchem branch   = 6.6
    nwchem revision = 27746
    ga revision     = 10594
    input           = !task.nw
    prefix          = nw.
    data base       = ./nw.db
    status          = startup
    nproc           =        1
    time left       =     -1s



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

    heap     =   10485757 doubles =     80.0 Mbytes
    stack    =   60293118 doubles =    460.0 Mbytes
    global   =  117964800 doubles =    900.0 Mbytes (distinct from heap & stack)
    total    =  188743675 doubles =   1440.0 Mbytes
    verify   = yes
    hardfail = no 


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

  0 permanent = .
  0 scratch   = .




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



 Scaling coordinates for geometry "geometry" by  1.889725989
 (inverse scale =  0.529177249)

 C2V symmetry detected

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


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

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.11662800
    2 H                    1.0000    -0.75941000     0.00000000    -0.46651200
    3 H                    1.0000     0.75941000     0.00000000    -0.46651200

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

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.1913052225

            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                       0.95747
    2 Stretch                  1     3                       0.95747
    3 Bend                     2     1     3               104.95972


            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.11662800
 H                    -0.75941000     0.00000000    -0.46651200
 H                     0.75941000     0.00000000    -0.46651200

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.80936  |     0.95747
    3 H                |   1 O                |     1.80936  |     0.95747
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.96
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



  library name resolved from: environment
  library file name is: <./libraries/>
  


 Summary of "ao basis" -> "" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                         def2-svpd                  on all atoms 



                                 NWChem DFT Module
                                 -----------------


                      Basis "ao basis" -> "ao basis" (spherical)
                      -----
  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  2.26617678E+03 -0.005343
  1 S  3.40870102E+02 -0.039890
  1 S  7.73631352E+01 -0.178539
  1 S  2.14796449E+01 -0.464277
  1 S  6.65894331E+00 -0.443097

  2 S  8.09759757E-01  1.000000

  3 S  2.55307722E-01  1.000000

  4 S  7.65724532E-02  1.000000

  5 P  1.77215043E+01  0.043395
  5 P  3.86355054E+00  0.230941
  5 P  1.04809209E+00  0.513753

  6 P  2.76415444E-01  1.000000

  7 P  6.90022764E-02  1.000000

  8 D  1.20000000E+00  1.000000

  9 D  1.79920243E-01  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.30107010E+01  0.019682
  1 S  1.96225720E+00  0.137965
  1 S  4.44537960E-01  0.478319

  2 S  1.21949620E-01  1.000000

  3 P  8.00000000E-01  1.000000

  4 P  1.17040990E-01  1.000000



 Summary of "ao basis" -> "ao basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                         def2-svpd                 9       23   4s3p2d
 H                         def2-svpd                 4        8   2s2p




 Summary of "ao basis" -> "ao basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                         def2-svpd                 9       23   4s3p2d
 H                         def2-svpd                 4        8   2s2p


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

        a1         17
        a2          4
        b1         11
        b2          7


 solvent parameters
 solvname_short: unknown 
 solvname_long:  unknown                            
 dielec:       78.4000
 dielecinf:     1.7769

          ---------------
          -cosmo- solvent
          ---------------
 Cosmo: York-Karplus, doi: 10.1021/jp992097l
 dielectric constant -eps-     =  78.40
 screen = (eps-1)/(eps    )    =   0.98724
 surface charge correction     = lagrangian
 -lineq- algorithm             =   0
 -bem- low  level              =   2
 -bem- from -octahedral-
 gaussian surface charge width =   0.98000
 degree of switching           =   1.00000
 switching function tolerance  =   0.00010
 atomic radii = 
 --------------
    1  8.000  1.720
    2  1.000  1.300
    3  1.000  1.300

 solvent accessible surface
 --------------------------

 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
     1    0.00000000    0.00000000    0.22039496     1.720
     2   -1.43507681    0.00000000   -0.88157985     1.300
     3    1.43507681    0.00000000   -0.88157985     1.300
 number of segments per atom =         32
 number of   points per atom =         32
 atom (   nspa,  nppa )
 ----------------------
    1 (     24,     0 )       0
    2 (     20,     0 )       0
    3 (     20,     0 )       0
 number of -cosmo- surface points =       64
 molecular surface =     40.650 angstrom**2
 molecular volume  =     20.853 angstrom**3
 G(cav/disp)       =      1.063 kcal/mol
 ...... end of -cosmo- initialization ......


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    10
           Alpha electrons :     5
            Beta electrons :     5
          Charge           :     0
          Spin multiplicity:     1
          Use of symmetry is: on ; symmetry adaption is: on 
          Maximum number of iterations:  30
          AO basis - number of functions:    39
                     number of shells:    17
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         PBE0 Method XC Functional
                     Hartree-Fock (Exact) Exchange  0.250          
          PerdewBurkeErnzerhof Exchange Functional  0.750          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          O                   0.60       49           7.0       434
          H                   0.35       45           7.0       434
          Grid pruning is: on 
          Number of quadrature shells:    94
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters         30 iters            30 iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08


 solvent parameters
 solvname_short: unknown 
 solvname_long:  unknown                            
 dielec:       78.4000
 dielecinf:     1.7769

          ---------------
          -cosmo- solvent
          ---------------
 Cosmo: York-Karplus, doi: 10.1021/jp992097l
 dielectric constant -eps-     =  78.40
 screen = (eps-1)/(eps    )    =   0.98724
 surface charge correction     = lagrangian
 -lineq- algorithm             =   0
 -bem- low  level              =   2
 -bem- from -octahedral-
 gaussian surface charge width =   0.98000
 degree of switching           =   1.00000
 switching function tolerance  =   0.00010
 atomic radii = 
 --------------
    1  8.000  1.720
    2  1.000  1.300
    3  1.000  1.300

 solvent accessible surface
 --------------------------

 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
     1    0.00000000    0.00000000    0.22039496     1.720
     2   -1.43507681    0.00000000   -0.88157985     1.300
     3    1.43507681    0.00000000   -0.88157985     1.300
 number of segments per atom =         32
 number of   points per atom =         32
 atom (   nspa,  nppa )
 ----------------------
    1 (     24,     0 )       0
    2 (     20,     0 )       0
    3 (     20,     0 )       0
 number of -cosmo- surface points =       64
 molecular surface =     40.650 angstrom**2
 molecular volume  =     20.853 angstrom**3
 G(cav/disp)       =      1.063 kcal/mol
 ...... end of -cosmo- initialization ......



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

 Sum of atomic energies:         -75.69284011

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

 Total energy =     -75.863332
 1-e energy   =    -121.559342
 2-e energy   =      36.504705
 HOMO         =      -0.486242
 LUMO         =       0.045783


      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 a1          9 b2         10 b1      
    11 a1         12 a2         13 a1         14 b2         15 a1      



 ----------------------------------------------
         Quadratically convergent ROKS

 Convergence threshold     :          5.000E-04
 Maximum no. of iterations :           30
 Final Fock-matrix accuracy:          1.000E-08
 ----------------------------------------------

     COSMO gas phase

 Integral file          = ./nw.aoints.0
 Record size in doubles =  65536        No. of integs per rec  =  43688
 Max. records in memory =      5        Max. records in file   = 583048
 No. of bits per label  =      8        No. of bits per value  =     64


 #quartets = 7.534D+03 #integrals = 9.374D+04 #direct =  0.0% #cached =100.0%


 Grid_pts file          = ./nw.gridpts.0
 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =     16        Max. recs in file   =   3109343


              iter       energy          gnorm     gmax       time
             ----- ------------------- --------- --------- --------
                 1      -76.2575583211  8.42D-01  2.76D-01      0.2
                 2      -76.2921766171  2.57D-01  9.04D-02      0.4
                 3      -76.2956243034  2.12D-02  8.47D-03      0.7
                 4      -76.2956481645  1.57D-04  6.05D-05      1.0
     COSMO solvation phase

              iter       energy          gnorm     gmax       time
             ----- ------------------- --------- --------- --------
                 1      -76.2956481645  1.57D-04  6.05D-05      1.1
 
                  COSMO solvation results
                  -----------------------
 
                 gas phase energy =       -76.2956481645
                 sol phase energy =       -76.2956481645
 (electrostatic) solvation energy =         0.0000000000 (    0.00 kcal/mol)


         Total DFT energy =      -76.295648164547
      One electron energy =     -122.862263749233
           Coulomb energy =       44.379736590116
    Exchange-Corr. energy =       -7.004426227954
 Nuclear repulsion energy =        9.191305222523

 Numeric. integr. density =       10.000000570749

     Total iterative time =      1.0s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    2  Occ=2.000000D+00  E=-1.033682D+00  Symmetry=a1
              MO Center=  9.9D-17, -1.6D-16, -8.6D-02, r^2= 5.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.559663  1 O  s                  1      0.278705  1 O  s          
     3      0.251248  1 O  s                 24      0.210875  2 H  s          
    32      0.210875  3 H  s          

 Vector    3  Occ=2.000000D+00  E=-5.553001D-01  Symmetry=b1
              MO Center= -8.7D-17,  1.8D-32, -9.5D-02, r^2= 7.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.512803  1 O  px                24     -0.342811  2 H  s          
    32      0.342811  3 H  s                  8      0.193765  1 O  px         

 Vector    4  Occ=2.000000D+00  E=-4.099316D-01  Symmetry=a1
              MO Center=  1.1D-15, -1.9D-17,  1.9D-01, r^2= 7.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      0.553128  1 O  pz                10      0.310181  1 O  pz         
     3      0.306080  1 O  s                  2      0.221749  1 O  s          
    24     -0.200253  2 H  s                 32     -0.200253  3 H  s          

 Vector    5  Occ=2.000000D+00  E=-3.357491D-01  Symmetry=b2
              MO Center= -2.9D-16,  2.5D-16,  7.1D-02, r^2= 7.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.631894  1 O  py                 9      0.432509  1 O  py         

 Vector    6  Occ=0.000000D+00  E= 1.277288D-02  Symmetry=a1
              MO Center=  2.4D-14,  4.2D-16, -8.5D-01, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      2.229970  1 O  s                 25     -0.777131  2 H  s          
    33     -0.777131  3 H  s                 13     -0.473549  1 O  pz         
    29     -0.284305  2 H  px                37      0.284305  3 H  px         
    31     -0.279614  2 H  pz                39     -0.279614  3 H  pz         
     2     -0.245875  1 O  s                  7      0.181340  1 O  pz         

 Vector    7  Occ=0.000000D+00  E= 7.943706D-02  Symmetry=b1
              MO Center= -2.7D-14,  5.7D-16, -3.9D-01, r^2= 6.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.309863  1 O  px                25      1.272570  2 H  s          
    33     -1.272570  3 H  s                 29      0.461815  2 H  px         
    37      0.461815  3 H  px                31      0.436486  2 H  pz         
    39     -0.436486  3 H  pz                 5     -0.261509  1 O  px         

 Vector    8  Occ=0.000000D+00  E= 1.270851D-01  Symmetry=b2
              MO Center=  1.6D-17, -5.5D-16,  3.4D-01, r^2= 6.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.605154  1 O  py                30     -0.365820  2 H  py         
    38     -0.365820  3 H  py                 6     -0.225886  1 O  py         
     9     -0.223774  1 O  py                20     -0.168284  1 O  d -1       

 Vector    9  Occ=0.000000D+00  E= 1.288610D-01  Symmetry=a1
              MO Center= -1.1D-15, -1.8D-15,  1.0D+00, r^2= 5.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.753606  1 O  pz                25      0.708628  2 H  s          
    33      0.708628  3 H  s                  4     -0.525575  1 O  s          
    31     -0.303796  2 H  pz                39     -0.303796  3 H  pz         
     3     -0.230359  1 O  s                 21     -0.175019  1 O  d  0       

 Vector   10  Occ=0.000000D+00  E= 1.754357D-01  Symmetry=b1
              MO Center= -2.3D-16, -2.0D-31,  2.2D-01, r^2= 5.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.708772  1 O  px                25      1.313260  2 H  s          
    33     -1.313260  3 H  s                 29     -0.422102  2 H  px         
    31     -0.420180  2 H  pz                37     -0.422102  3 H  px         
    39      0.420180  3 H  pz                 8      0.250839  1 O  px         
    24      0.207025  2 H  s                 32     -0.207025  3 H  s          

 Vector   11  Occ=0.000000D+00  E= 2.017390D-01  Symmetry=a1
              MO Center=  6.1D-15,  1.9D-16, -3.3D-01, r^2= 5.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      3.127235  1 O  s                 25     -1.970281  2 H  s          
    33     -1.970281  3 H  s                 31     -0.604486  2 H  pz         
    39     -0.604486  3 H  pz                29      0.550052  2 H  px         
    37     -0.550052  3 H  px                 3      0.361013  1 O  s          
    21     -0.207744  1 O  d  0              23      0.198870  1 O  d  2       

 Vector   12  Occ=0.000000D+00  E= 2.429337D-01  Symmetry=a2
              MO Center=  1.2D-16, -6.1D-16, -6.0D-01, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.352740  2 H  py                38     -1.352740  3 H  py         
    19      0.251545  1 O  d -2       

 Vector   13  Occ=0.000000D+00  E= 2.597957D-01  Symmetry=a1
              MO Center= -1.1D-15, -1.8D-16, -4.3D-01, r^2= 5.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      3.377376  1 O  s                 25     -2.157856  2 H  s          
    33     -2.157856  3 H  s                 13     -1.957836  1 O  pz         
    31      0.727558  2 H  pz                39      0.727558  3 H  pz         
    10     -0.626000  1 O  pz                29     -0.428369  2 H  px         
    37      0.428369  3 H  px                 3      0.316633  1 O  s          

 Vector   14  Occ=0.000000D+00  E= 2.872298D-01  Symmetry=b2
              MO Center=  2.8D-16,  1.8D-15, -3.0D-01, r^2= 4.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.659156  1 O  py                30     -1.307145  2 H  py         
    38     -1.307145  3 H  py                 9      0.471200  1 O  py         
     6      0.153363  1 O  py         

 Vector   15  Occ=0.000000D+00  E= 3.636129D-01  Symmetry=a1
              MO Center= -3.6D-15, -1.2D-16, -4.7D-01, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      2.487397  1 O  s                  4      1.970454  1 O  s          
    25     -1.726278  2 H  s                 33     -1.726278  3 H  s          
    31     -1.049794  2 H  pz                39     -1.049794  3 H  pz         
    29     -1.032456  2 H  px                37      1.032456  3 H  px         
    13      0.387684  1 O  pz                10     -0.326860  1 O  pz         

 Vector   16  Occ=0.000000D+00  E= 3.714045D-01  Symmetry=b1
              MO Center=  2.0D-15, -9.1D-18, -5.2D-01, r^2= 5.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      2.126603  1 O  px                31      1.632485  2 H  pz         
    39     -1.632485  3 H  pz                29     -1.089247  2 H  px         
    37     -1.089247  3 H  px                25      1.057470  2 H  s          
    33     -1.057470  3 H  s                  8      0.593145  1 O  px         
     5      0.264197  1 O  px                22     -0.178248  1 O  d  1       

 Vector   17  Occ=0.000000D+00  E= 4.045243D-01  Symmetry=b1
              MO Center=  7.9D-16, -4.0D-31, -4.3D-01, r^2= 5.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      4.591703  2 H  s                 33     -4.591703  3 H  s          
    29      3.249031  2 H  px                37      3.249031  3 H  px         
    11     -1.066724  1 O  px                 8      0.878256  1 O  px         
    31      0.327868  2 H  pz                39     -0.327868  3 H  pz         
     5      0.288907  1 O  px                24      0.214113  2 H  s          

 Vector   18  Occ=0.000000D+00  E= 5.321966D-01  Symmetry=b1
              MO Center=  9.8D-14,  7.3D-16,  3.1D-01, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      4.354961  2 H  s                 33     -4.354961  3 H  s          
    11      1.541676  1 O  px                22      1.356722  1 O  d  1       
    29      0.905773  2 H  px                37      0.905773  3 H  px         
     8      0.520278  1 O  px                31     -0.331397  2 H  pz         
    39      0.331397  3 H  pz                24     -0.236499  2 H  s          


 Parallel integral file used       3 records with       0 large values


 Task  times  cpu:        1.0s     wall:        1.0s
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  352      352     9272     2408     5852       15        0      625     
number of processes/call 1.00e+000 1.00e+000 1.00e+000 0.00e+000 0.00e+000
bytes total:             1.22e+007 2.93e+006 6.83e+006 1.22e+004 0.00e+000 2.50e+003
bytes remote:            0.00e+000 0.00e+000 0.00e+000 0.00e+000 0.00e+000 0.00e+000
Max memory consumed for GA by this process: 239496 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 23, address 0x11559614:
	type of elements:		double precision
	number of elements:		64
	address of client space:	0x11559680
	index for client space:		15938159
	total number of bytes:		624
heap block 'bqdata c', handle 16, address 0x11559e3c:
	type of elements:		double precision
	number of elements:		192
	address of client space:	0x11559e80
	index for client space:		15938415
	total number of bytes:		1608
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         2	         0
	maximum number of blocks	        27	        55
	current total bytes		      2232	         0
	maximum total bytes		   4211924	  22510068
	maximum total K-bytes		      4212	     22511
	maximum total M-bytes		         5	        23


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





                                     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,
       J. R. Rehr, 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:        1.1s     wall:        1.1s

Forum Vet
Threads 7
Posts 1355
Please try
make CC=gcc FC=gfortran

Could you upload to a public site
$NWCHEM_TOP/src/tools/build/config.log
Edited On 9:10:22 AM PDT - Thu, Aug 3rd 2017 by Edoapra

Gets Around
Threads 31
Posts 101
Quote:Edoapra Aug 3rd 8:32 am
Please try
make CC=gcc FC=gfortran

Could you upload to a public site
$NWCHEM_TOP/src/tools/build/config.log


This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.

It was created by Global Arrays (GA) configure 5.4, which was
generated by GNU Autoconf 2.69.  Invocation command line was

  $ ../ga-5-4/configure --prefix=/home/Layruoru/nwchem-6.6/src/tools/install --with-tcgmsg --with-mpi=-I/home/Layruoru/MPICH2/include -L/home/Layruoru/MPICH2/lib -lfmpich2g -lmpi /home/Layruoru/MPICH2 --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack --without-blas --with-mpi-ts CC=cc CXX=g++ F77=gfortran FFLAGS=-fno-aggressive-loop-optimizations -m32 CFLAGS=-m32 ARMCI_DEFAULT_SHMMAX_UBOUND=131072

## --------- ##
## Platform. ##
## --------- ##

hostname = MSI
uname -m = i686
uname -r = 1.0.19(0.48/3/2)
uname -s = MINGW32_NT-6.2
uname -v = 2016-07-13 17:45

/usr/bin/uname -p = unknown
/bin/uname -X     = unknown

/bin/arch              = unknown
/usr/bin/arch -k       = unknown
/usr/convex/getsysinfo = unknown
/usr/bin/hostinfo      = unknown
/bin/machine           = unknown
/usr/bin/oslevel       = unknown
/bin/universe          = unknown

PATH: .
PATH: /usr/local/bin
PATH: /mingw/bin
PATH: /bin
PATH: /c/Program Files/NVIDIA GPU Computing Toolkit/CUDA/v8.0/bin
PATH: /c/Program Files/NVIDIA GPU Computing Toolkit/CUDA/v8.0/libnvvp
PATH: /c/Program Files (x86)/Intel/iCLS Client/
PATH: /c/Program Files/Intel/iCLS Client/
PATH: /c/Windows/system32
PATH: /c/Windows
PATH: /c/Windows/System32/Wbem
PATH: /c/Windows/System32/WindowsPowerShell/v1.0/
PATH: /c/Program Files (x86)/Intel/Intel(R) Management Engine Components/DAL
PATH: /c/Program Files/Intel/Intel(R) Management Engine Components/DAL
PATH: /c/Program Files (x86)/Intel/Intel(R) Management Engine Components/IPT
PATH: /c/Program Files/Intel/Intel(R) Management Engine Components/IPT
PATH: /c/Program Files (x86)/NVIDIA Corporation/PhysX/Common
PATH: /c/Users/Layruoru/.dnx/bin
PATH: /c/Program Files/Microsoft DNX/Dnvm/
PATH: /c/Program Files (x86)/Windows Kits/8.1/Windows Performance Toolkit/
PATH: /c/Program Files/Microsoft SQL Server/130/Tools/Binn/
PATH: /c/Program Files/Git/cmd
PATH: /c/Qt/Qt5.7.0/5.7/msvc2015_64/bin
PATH: /c/WINDOWS/system32
PATH: /c/WINDOWS
PATH: /c/WINDOWS/System32/Wbem
PATH: /c/WINDOWS/System32/WindowsPowerShell/v1.0/
PATH: /c/Program Files (x86)/Skype/Phone/
PATH: /c/OpenMPI/bin
PATH: /c/Program Files/KDiff3
PATH: /c/Users/Layruoru/AppData/Local/Microsoft/WindowsApps
PATH: /c/ArrayFire/v3/lib


## ----------- ##
## Core tests. ##
## ----------- ##

configure:3333: checking build system type
configure:3347: result: i686-pc-mingw32
configure:3367: checking host system type
configure:3380: result: i686-pc-mingw32
configure:3435: checking for TARGET base (64bit-ness checked later)
configure:3484: result: UNKNOWN
configure:3491: checking whether we think this system is what we call SYSV
configure:3504: result: no
configure:3707: checking whether we are cross compiling
configure:3717: result: no
configure:3748: checking for a BSD-compatible install
configure:3816: result: /bin/install -c
configure:3827: checking whether build environment is sane
configure:3877: result: yes
configure:4018: checking for a thread-safe mkdir -p
configure:4057: result: /bin/mkdir -p
configure:4070: checking for gawk
configure:4086: found /bin/gawk
configure:4097: result: gawk
configure:4108: checking whether make sets $(MAKE)
configure:4130: result: yes
configure:4159: checking whether make supports nested variables
configure:4176: result: yes
configure:4252: checking whether to enable maintainer-specific portions of Makefiles
configure:4261: result: no
configure:4290: Detected VPATH build
configure:4591: 
configure:4593: C compiler
configure:4595: 
configure:4611: checking for style of include used by make
configure:4639: result: GNU
configure:4825: checking for C compiler version
configure:4834: cc --version >&5
../ga-5-4/configure: line 4836: cc: command not found
configure:4845: $? = 127
configure:4834: cc -v >&5
../ga-5-4/configure: line 4836: cc: command not found
configure:4845: $? = 127
configure:4834: cc -V >&5
../ga-5-4/configure: line 4836: cc: command not found
configure:4845: $? = 127
configure:4834: cc -qversion >&5
../ga-5-4/configure: line 4836: cc: command not found
configure:4845: $? = 127
configure:4865: checking whether the C compiler works
configure:4887: cc -m32   conftest.c  >&5
../ga-5-4/configure: line 4889: cc: command not found
configure:4891: $? = 127
configure:4929: result: no
configure: failed program was:
| /* confdefs.h */
| #define PACKAGE_NAME "Global Arrays (GA)"
| #define PACKAGE_TARNAME "ga"
| #define PACKAGE_VERSION "5.4"
| #define PACKAGE_STRING "Global Arrays (GA) 5.4"
| #define PACKAGE_BUGREPORT "hpctools@pnl.gov"
| #define PACKAGE_URL "http://www.emsl.pnl.gov/docs/global/"
| #define UNKNOWN 1
| #define PACKAGE "ga"
| #define VERSION "5.4"
| #define MSG_COMMS_MPI 1
| #define ENABLE_PEIGS 1
| #define ENABLE_EISPACK 0
| #define ENABLE_PROFILING 0
| /* end confdefs.h.  */
| 
| int
| main ()
| {
| 
|   ;
|   return 0;
| }
configure:4934: error: in `/home/Layruoru/nwchem-6.6/src/tools/build':
configure:4936: error: C compiler cannot create executables
See `config.log' for more details

## ---------------- ##
## Cache variables. ##
## ---------------- ##

ac_cv_build=i686-pc-mingw32
ac_cv_env_AR_FLAGS_set=
ac_cv_env_AR_FLAGS_value=
ac_cv_env_AR_set=
ac_cv_env_AR_value=
ac_cv_env_CCASFLAGS_set=
ac_cv_env_CCASFLAGS_value=
ac_cv_env_CCAS_set=
ac_cv_env_CCAS_value=
ac_cv_env_CCC_set=
ac_cv_env_CCC_value=
ac_cv_env_CC_set=set
ac_cv_env_CC_value=cc
ac_cv_env_CFLAGS_set=set
ac_cv_env_CFLAGS_value=-m32
ac_cv_env_CPPFLAGS_set=
ac_cv_env_CPPFLAGS_value=
ac_cv_env_CPP_set=
ac_cv_env_CPP_value=
ac_cv_env_CXXCPP_set=
ac_cv_env_CXXCPP_value=
ac_cv_env_CXXFLAGS_set=
ac_cv_env_CXXFLAGS_value=
ac_cv_env_CXX_set=set
ac_cv_env_CXX_value=g++
ac_cv_env_F2C_HIDDEN_STRING_LENGTH_AFTER_ARGS_set=
ac_cv_env_F2C_HIDDEN_STRING_LENGTH_AFTER_ARGS_value=
ac_cv_env_F77_set=set
ac_cv_env_F77_value=gfortran
ac_cv_env_FFLAGS_set=set
ac_cv_env_FFLAGS_value='-fno-aggressive-loop-optimizations -m32'
ac_cv_env_FFLAG_INT_set=
ac_cv_env_FFLAG_INT_value=
ac_cv_env_GA_COPT_set=
ac_cv_env_GA_COPT_value=
ac_cv_env_GA_CXXOPT_set=
ac_cv_env_GA_CXXOPT_value=
ac_cv_env_GA_FOPT_set=
ac_cv_env_GA_FOPT_value=
ac_cv_env_LDFLAGS_set=
ac_cv_env_LDFLAGS_value=
ac_cv_env_LIBS_set=
ac_cv_env_LIBS_value=
ac_cv_env_MPICC_set=
ac_cv_env_MPICC_value=
ac_cv_env_MPICXX_set=
ac_cv_env_MPICXX_value=
ac_cv_env_MPIEXEC_set=
ac_cv_env_MPIEXEC_value=
ac_cv_env_MPIF77_set=
ac_cv_env_MPIF77_value=
ac_cv_env_NPROCS_set=
ac_cv_env_NPROCS_value=
ac_cv_env_PYTHON_set=
ac_cv_env_PYTHON_value=
ac_cv_env_RANLIB_set=
ac_cv_env_RANLIB_value=
ac_cv_env_THREAD_LIBRARY_set=
ac_cv_env_THREAD_LIBRARY_value=
ac_cv_env_XMKMF_set=
ac_cv_env_XMKMF_value=
ac_cv_env_build_alias_set=
ac_cv_env_build_alias_value=
ac_cv_env_host_alias_set=
ac_cv_env_host_alias_value=
ac_cv_env_target_alias_set=
ac_cv_env_target_alias_value=
ac_cv_host=i686-pc-mingw32
ac_cv_path_install='/bin/install -c'
ac_cv_path_mkdir=/bin/mkdir
ac_cv_prog_AWK=gawk
ac_cv_prog_make_make_set=yes
am_cv_make_support_nested_variables=yes
ga_cv_cross_compiling=no
ga_cv_sysv=no
ga_cv_target_base=UNKNOWN

## ----------------- ##
## Output variables. ##
## ----------------- ##

ACLOCAL='${SHELL} /home/Layruoru/nwchem-6.6/src/tools/ga-5-4/build-aux/missing --run aclocal-1.11'
AMDEPBACKSLASH='\'
AMDEP_FALSE='#'
AMDEP_TRUE=''
AMTAR='$${TAR-tar}'
AM_BACKSLASH='\'
AM_DEFAULT_V='$(AM_DEFAULT_VERBOSITY)'
AM_DEFAULT_VERBOSITY='1'
AM_V='$(V)'
AR=''
ARMCI_NETWORK_ARMCI_FALSE=''
ARMCI_NETWORK_ARMCI_TRUE=''
ARMCI_NETWORK_BGML_FALSE=''
ARMCI_NETWORK_BGML_TRUE=''
ARMCI_NETWORK_COMEX_FALSE=''
ARMCI_NETWORK_COMEX_TRUE=''
ARMCI_NETWORK_CPPFLAGS=''
ARMCI_NETWORK_CRAY_SHMEM_FALSE=''
ARMCI_NETWORK_CRAY_SHMEM_TRUE=''
ARMCI_NETWORK_DCMF_FALSE=''
ARMCI_NETWORK_DCMF_TRUE=''
ARMCI_NETWORK_DMAPP_FALSE=''
ARMCI_NETWORK_DMAPP_TRUE=''
ARMCI_NETWORK_EXTERNAL_FALSE=''
ARMCI_NETWORK_EXTERNAL_TRUE=''
ARMCI_NETWORK_GEMINI_FALSE=''
ARMCI_NETWORK_GEMINI_TRUE=''
ARMCI_NETWORK_LAPI_FALSE=''
ARMCI_NETWORK_LAPI_TRUE=''
ARMCI_NETWORK_LDFLAGS=''
ARMCI_NETWORK_LIBS=''
ARMCI_NETWORK_MPI_MT_FALSE=''
ARMCI_NETWORK_MPI_MT_TRUE=''
ARMCI_NETWORK_MPI_PR_FALSE=''
ARMCI_NETWORK_MPI_PR_TRUE=''
ARMCI_NETWORK_MPI_PT_FALSE=''
ARMCI_NETWORK_MPI_PT_TRUE=''
ARMCI_NETWORK_MPI_SPAWN_FALSE=''
ARMCI_NETWORK_MPI_SPAWN_TRUE=''
ARMCI_NETWORK_MPI_TS_FALSE=''
ARMCI_NETWORK_MPI_TS_TRUE=''
ARMCI_NETWORK_OFA_FALSE=''
ARMCI_NETWORK_OFA_TRUE=''
ARMCI_NETWORK_OPENIB_FALSE=''
ARMCI_NETWORK_OPENIB_TRUE=''
ARMCI_NETWORK_PORTALS4_FALSE=''
ARMCI_NETWORK_PORTALS4_TRUE=''
ARMCI_NETWORK_PORTALS_FALSE=''
ARMCI_NETWORK_PORTALS_TRUE=''
ARMCI_NETWORK_SOCKETS_FALSE=''
ARMCI_NETWORK_SOCKETS_TRUE=''
ARMCI_SRC_DIR=''
ARMCI_SRC_DIR_COMEX_FALSE=''
ARMCI_SRC_DIR_COMEX_TRUE=''
ARMCI_SRC_DIR_GEMINI_FALSE=''
ARMCI_SRC_DIR_GEMINI_TRUE=''
ARMCI_SRC_DIR_PORTALS_FALSE=''
ARMCI_SRC_DIR_PORTALS_TRUE=''
ARMCI_SRC_DIR_SRC_FALSE=''
ARMCI_SRC_DIR_SRC_TRUE=''
AR_FLAGS=''
AUTOCONF='${SHELL} /home/Layruoru/nwchem-6.6/src/tools/ga-5-4/build-aux/missing --run autoconf'
AUTOHEADER='${SHELL} /home/Layruoru/nwchem-6.6/src/tools/ga-5-4/build-aux/missing --run autoheader'
AUTOMAKE='${SHELL} /home/Layruoru/nwchem-6.6/src/tools/ga-5-4/build-aux/missing --run automake-1.11'
AWK='gawk'
BGL_FALSE=''
BGL_TRUE='#'
BGP_FALSE=''
BGP_TRUE='#'
BLAS_CPPFLAGS=''
BLAS_LDFLAGS=''
BLAS_LIBS=''
CATAMOUNT_FALSE=''
CATAMOUNT_TRUE='#'
CC='cc'
CCAS=''
CCASDEPMODE=''
CCASFLAGS=''
CCDEPMODE=''
CFLAGS='-m32'
CFLAG_NO_LOOP_OPT=''
CPP=''
CPPFLAGS=''
CRAY_SV1_FALSE=''
CRAY_SV1_TRUE='#'
CRAY_SV2_FALSE=''
CRAY_SV2_TRUE='#'
CRAY_T3E_FALSE=''
CRAY_T3E_TRUE='#'
CRAY_XT_FALSE=''
CRAY_XT_NETWORKS_FALSE=''
CRAY_XT_NETWORKS_TRUE=''
CRAY_XT_TRUE='#'
CRAY_YMP_FALSE=''
CRAY_YMP_TRUE='#'
CROSS_COMPILING_FALSE=''
CROSS_COMPILING_TRUE='#'
CXX='g++'
CXXCPP=''
CXXDEPMODE=''
CXXFLAGS=''
CXX_BINDINGS_FALSE=''
CXX_BINDINGS_TRUE='#'
CXX_NAMESPACES_FALSE=''
CXX_NAMESPACES_TRUE=''
CYGNUS_FALSE=''
CYGNUS_TRUE='#'
CYGPATH_W='echo'
CYGWIN_FALSE=''
CYGWIN_TRUE='#'
C_POINTER_AS_INTEGER=''
DCMF_VER_0_2_FALSE=''
DCMF_VER_0_2_TRUE=''
DCMF_VER_0_3_FALSE=''
DCMF_VER_0_3_TRUE=''
DCMF_VER_2_FALSE=''
DCMF_VER_2_TRUE=''
DECOSF_FALSE=''
DECOSF_TRUE='#'
DEFS=''
DEPDIR='.deps'
DLLTOOL=''
DSYMUTIL=''
DUMPBIN=''
ECHO_C=''
ECHO_N='-n'
ECHO_T=''
EGREP=''
ELPA_CPPFLAGS=''
ELPA_LDFLAGS=''
ELPA_LIBS=''
ENABLE_ARMCI_MEM_OPTION_FALSE=''
ENABLE_ARMCI_MEM_OPTION_TRUE=''
ENABLE_CHECKPOINT_FALSE=''
ENABLE_CHECKPOINT_TRUE='#'
ENABLE_EISPACK_FALSE=''
ENABLE_EISPACK_TRUE='#'
ENABLE_F77_FALSE=''
ENABLE_F77_TRUE=''
ENABLE_GPARRAYS_FALSE=''
ENABLE_GPARRAYS_TRUE=''
ENABLE_PEIGS_FALSE='#'
ENABLE_PEIGS_TRUE=''
ENABLE_PROFILING_FALSE=''
ENABLE_PROFILING_TRUE='#'
ENABLE_TRACE_FALSE=''
ENABLE_TRACE_TRUE='#'
ENABLE_UNIT_TESTS_FALSE=''
ENABLE_UNIT_TESTS_TRUE='#'
ENABLE_XREGION_FALSE=''
ENABLE_XREGION_TRUE=''
EXEEXT=''
F2C_DOUBLE_PRECISION_C_TYPE=''
F2C_GETARG=''
F2C_HIDDEN_STRING_LENGTH_AFTER_ARGS=''
F2C_IARGC=''
F2C_INTEGER_C_TYPE=''
F2C_REAL_C_TYPE=''
F77='gfortran'
F77LINK=''
FFLAGS='-fno-aggressive-loop-optimizations -m32'
FFLAG_INT=''
FFLAG_NO_LOOP_OPT=''
FGREP=''
FLD_NOMAIN=''
FLIBS=''
FUJITSU_VPP_FALSE=''
FUJITSU_VPP_TRUE='#'
GA_ACCESS_INDEX_TYPE=''
GA_COPT=''
GA_CXXOPT=''
GA_CXX_WARN=''
GA_C_WARN=''
GA_FOPT=''
GA_F_WARN=''
GA_MP_CPPFLAGS=''
GA_MP_LDFLAGS=''
GA_MP_LIBS=''
GREP=''
HAVE_ARMCI_GROUP_COMM_FALSE=''
HAVE_ARMCI_GROUP_COMM_MEMBER_FALSE=''
HAVE_ARMCI_GROUP_COMM_MEMBER_TRUE=''
HAVE_ARMCI_GROUP_COMM_TRUE=''
HAVE_ARMCI_INITIALIZED_FALSE=''
HAVE_ARMCI_INITIALIZED_TRUE=''
HAVE_ARMCI_MSG_FINALIZE_FALSE=''
HAVE_ARMCI_MSG_FINALIZE_TRUE=''
HAVE_ARMCI_MSG_INIT_FALSE=''
HAVE_ARMCI_MSG_INIT_TRUE=''
HAVE_ARMCI_NOTIFY_FALSE=''
HAVE_ARMCI_NOTIFY_TRUE=''
HAVE_ARMCI_STRIDE_INFO_INIT_FALSE=''
HAVE_ARMCI_STRIDE_INFO_INIT_TRUE=''
HAVE_BLAS_FALSE=''
HAVE_BLAS_TRUE=''
HAVE_ELPA_FALSE=''
HAVE_ELPA_TRUE=''
HAVE_LAPACK_FALSE=''
HAVE_LAPACK_TRUE=''
HAVE_M4_FALSE=''
HAVE_M4_TRUE=''
HAVE_PERL_FALSE=''
HAVE_PERL_TRUE=''
HAVE_PYTHON_FALSE=''
HAVE_PYTHON_TRUE=''
HAVE_SCALAPACK_FALSE=''
HAVE_SCALAPACK_TRUE=''
HAVE_SYS_WEAK_ALIAS_PRAGMA_FALSE=''
HAVE_SYS_WEAK_ALIAS_PRAGMA_TRUE=''
HITACHI_FALSE=''
HITACHI_TRUE='#'
HPUX_FALSE=''
HPUX_TRUE='#'
IBM_FALSE=''
IBM_TRUE='#'
INSTALL_DATA='${INSTALL} -m 644'
INSTALL_PROGRAM='${INSTALL}'
INSTALL_SCRIPT='${INSTALL}'
INSTALL_STRIP_PROGRAM='$(install_sh) -c -s'
INTERIX_FALSE=''
INTERIX_TRUE='#'
LAPACK_CPPFLAGS=''
LAPACK_LDFLAGS=''
LAPACK_LIBS=''
LAPI_FALSE=''
LAPI_TRUE='#'
LD=''
LDFLAGS=''
LIBOBJS=''
LIBS=''
LIBTOOL=''
LINUX_FALSE=''
LINUX_TRUE='#'
LIPO=''
LN_S=''
LTLIBOBJS=''
M4=''
MACX_FALSE=''
MACX_TRUE='#'
MAINT='#'
MAINTAINER_MODE_FALSE=''
MAINTAINER_MODE_TRUE='#'
MAKEINFO='${SHELL} /home/Layruoru/nwchem-6.6/src/tools/ga-5-4/build-aux/missing --run makeinfo'
MANIFEST_TOOL=''
MA_ACCESS_INDEX_TYPE=''
MA_ACCESS_INDEX_TYPE_C=''
MA_LONG_DOUBLE=''
MKDIR_P='/bin/mkdir -p'
MPICC=''
MPICXX=''
MPIEXEC=''
MPIF77=''
MSG_COMMS_MPI_FALSE='#'
MSG_COMMS_MPI_TRUE=''
MSG_COMMS_TCGMSG4_FALSE=''
MSG_COMMS_TCGMSG4_TRUE='#'
MSG_COMMS_TCGMSG5_FALSE=''
MSG_COMMS_TCGMSG5_TRUE='#'
NEC_FALSE=''
NEC_TRUE='#'
NM=''
NMEDIT=''
NOFORT_FALSE=''
NOFORT_TRUE=''
NO_X_FALSE=''
NO_X_TRUE=''
NPROCS=''
OBJDUMP=''
OBJEXT=''
OTOOL64=''
OTOOL=''
PACKAGE='ga'
PACKAGE_BUGREPORT='hpctools@pnl.gov'
PACKAGE_NAME='Global Arrays (GA)'
PACKAGE_STRING='Global Arrays (GA) 5.4'
PACKAGE_TARNAME='ga'
PACKAGE_URL='http://www.emsl.pnl.gov/docs/global/'
PACKAGE_VERSION='5.4'
PATH_SEPARATOR=':'
PERL=''
PLOTLIB=''
PYTHON=''
PYTHON_EXEC_PREFIX=''
PYTHON_PLATFORM=''
PYTHON_PREFIX=''
PYTHON_VERSION=''
RANLIB=''
SCALAPACK_CPPFLAGS=''
SCALAPACK_LDFLAGS=''
SCALAPACK_LIBS=''
SED=''
SET_MAKE=''
SGITFP_FALSE=''
SGITFP_TRUE='#'
SGI_FALSE=''
SGI_N32_FALSE=''
SGI_N32_TRUE='#'
SGI_TRUE='#'
SHELL='/bin/sh'
SOLARIS_FALSE=''
SOLARIS_TRUE='#'
STRIP=''
SYSV_FALSE=''
SYSV_TRUE=''
TCGEXEC=''
THREAD_LIBRARY=''
THREAD_SAFE_FALSE=''
THREAD_SAFE_TRUE='#'
VERSION='5.4'
XMKMF=''
X_CPPFLAGS=''
X_LDFLAGS=''
ac_ct_AR=''
ac_ct_CC=''
ac_ct_CXX=''
ac_ct_DUMPBIN=''
ac_ct_F77=''
am__EXEEXT_FALSE=''
am__EXEEXT_TRUE=''
am__fastdepCCAS_FALSE=''
am__fastdepCCAS_TRUE=''
am__fastdepCC_FALSE=''
am__fastdepCC_TRUE=''
am__fastdepCXX_FALSE=''
am__fastdepCXX_TRUE=''
am__include='include'
am__isrc=' -I$(srcdir)'
am__leading_dot='.'
am__nodep='_no'
am__quote=''
am__tar='$${TAR-tar} chof - "$$tardir"'
am__untar='$${TAR-tar} xf -'
am__v_F77LD_0=''
bindir='${exec_prefix}/bin'
build='i686-pc-mingw32'
build_alias=''
build_cpu='i686'
build_os='mingw32'
build_vendor='pc'
datadir='${datarootdir}'
datarootdir='${prefix}/share'
docdir='${datarootdir}/doc/${PACKAGE_TARNAME}'
dvidir='${docdir}'
exec_prefix='NONE'
host='i686-pc-mingw32'
host_alias=''
host_cpu='i686'
host_os='mingw32'
host_vendor='pc'
htmldir='${docdir}'
includedir='${prefix}/include'
infodir='${datarootdir}/info'
install_sh='${SHELL} /home/Layruoru/nwchem-6.6/src/tools/ga-5-4/build-aux/install-sh'
libdir='${exec_prefix}/lib'
libexecdir='${exec_prefix}/libexec'
localedir='${datarootdir}/locale'
localstatedir='${prefix}/var'
mandir='${datarootdir}/man'
mkdir_p='/bin/mkdir -p'
oldincludedir='/usr/include'
pdfdir='${docdir}'
pkgpyexecdir=''
pkgpythondir=''
prefix='/home/Layruoru/nwchem-6.6/src/tools/install'
program_transform_name='s,x,x,'
psdir='${docdir}'
pyexecdir=''
pythondir=''
sbindir='${exec_prefix}/sbin'
sharedstatedir='${prefix}/com'
subdirs=''
sysconfdir='${prefix}/etc'
target_alias=''

## ----------- ##
## confdefs.h. ##
## ----------- ##

/* confdefs.h */
#define PACKAGE_NAME "Global Arrays (GA)"
#define PACKAGE_TARNAME "ga"
#define PACKAGE_VERSION "5.4"
#define PACKAGE_STRING "Global Arrays (GA) 5.4"
#define PACKAGE_BUGREPORT "hpctools@pnl.gov"
#define PACKAGE_URL "http://www.emsl.pnl.gov/docs/global/"
#define UNKNOWN 1
#define PACKAGE "ga"
#define VERSION "5.4"
#define MSG_COMMS_MPI 1
#define ENABLE_PEIGS 1
#define ENABLE_EISPACK 0
#define ENABLE_PROFILING 0

configure: exit 77

Forum Vet
Threads 7
Posts 1355
CC=gcc FC=gfortran
Have you tried

make CC=gcc FC=gfortran

Gets Around
Threads 31
Posts 101
Quote:Edoapra Aug 3rd 11:10 am
Have you tried

make CC=gcc FC=gfortran

Yes with "make CC=gcc FC=gfortran" it works.
What is difference betwin "make CC=gcc FC=gfortran" and "make FC=gfortran DEPEND_CC=gcc"?

Gets Around
Threads 31
Posts 101
Hi,

So I have an executable file. Thank you.

However, a new problem arose.
I can compile only the original version, but not the version with modifications.
NWChem supports only two of three versions of the ESP method described in the article by Kollman et al.
I use the third method that Bert helped me to implement many years ago.

First of all, could you say me who Bert is, so that I can refer in the articles on these modifications.

Could you support the method 3, since I can no longer support it myself?
Source code attached. esp.zip

Forum Vet
Threads 7
Posts 1355
Bert is Bert de Jong wadejong@lbl.gov
The esp source code you sent was the result of the following conversation?
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id604/esp_restrain.html

Gets Around
Threads 31
Posts 101
Quote:Edoapra Aug 4th 11:24 am

The esp source code you sent was the result of the following conversation?
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id604/esp_restrain.html

Yes


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