moints semi: failed to open half int file

Click here for full thread

Forum Vet

8:20:15 AM PDT - Wed, Jul 11th 2012

What platform are you running and compiling on?

If you're not compiling on a Cray, could you try the following:

1. In src/moints/moints_semi.F find the line "if (eaf_open( fnamek, eaftype, kunit).ne.0)
"

2. Replace "eaftype" in this line with "EAF_RW"

3. Do your usual make in src/moints

4. Do your usual make but add "link" to the line and it will build your binary.

5. Try your case again.

Thanks,

Bert

[QUOTE=Ysun Jul 11th 2:43 pm]Hi there,

I have another input file that has the following error with NWChem 6.1

moints_semi: failed to open half int file        0

However the same input works fine with NWChem 6.0. What is the problem?

The input.nw is

echo
start ch2ocho
title "ch2ocho"
print medium

geometry

 zmatrix

   C

   C  1  r2

   H  1  r3  2  a3

   O  2  r4  1  a4  3  d4

   O  1  r5  2  a5  3  d5

   H  2  r6  1  a6  3  d6

   H  1  r7  2  a7  3  d7

   H  5  r8  1  a8  2  d8

   variables

     r3  1.1097

     a3  107.49

     r4  1.2213

     a4  121.36

     d4  237.10

     r5  1.4010

     a5  111.44

     d5  237.10

     r6  1.1165

     a6  116.81

     d6  303.04

     r7  1.1098

     a7  107.56

     d7  114.01

     r8  0.9737

     a8  103.68

     d8  359.68

   constraints

     r2  8.0

 end

end

basis

 o   library aug-cc-pvtz

 h   library cc-pvtz

 c   library aug-cc-pvtz

end

scf

 uhf

 triplet

 maxiter 200

end

mp2

 tight

 scratchdisk 512

end

property

 mulliken

 electrondensity

end

task mp2 energy

Thanks,

Yudong