Fortran runtime error: Bad value during floating point read


Just Got Here
Hello! I try to prepare fragment file for qm/mm calculation with this manual. But when i run prepare, nwchem show me:
At line 189 of file pre_pdbseq.F
Fortran runtime error: Bad value during floating point read
.
File with prepare:
start qmmm1_prep 

prepare
source qmmm1.pdb
new_top new_seq
new_rst
modify segment 1 quantum 
update lists
ignore
write qmmm1_ref.pdb
write qmmm1_ref.rst
end

task prepare


qmmm1.pdb:
ATOM      1  C1   NN3     1       3.225   1.586  -2.952   1.00  0.00           C
ATOM      2  C2   NN3     1       4.216   1.195  -2.169   1.00  0.00           C
ATOM      3  C3   NN3     1       1.946   1.212  -2.308   1.00  0.00           C
ATOM      4  C4   NN3     1       3.634   0.549  -0.971   1.00  0.00           C
ATOM      5  N1   NN3     1       2.272   0.596  -1.127   1.00  0.00           N
ATOM      6  H1   NN3     1       3.262   2.089  -3.897   1.00  0.00           H
ATOM      7  H2   NN3     1       5.272   1.294  -2.306   1.00  0.00           H
ATOM      8  H3   NN3     1       1.609   0.228  -0.474   1.00  0.00           H
ATOM      9  N2   NN3     1       0.817   1.456  -2.827   1.00  0.00           N
ATOM     10  C5   NN3     1       3.762  -0.512   1.071   1.00  0.00           C
ATOM     11  C6   NN3     1       3.361  -1.605   3.143   1.00  0.00           C
ATOM     12  N3   NN3     1       2.529  -0.694   1.323   1.00  0.00           N
ATOM     13  N4   NN3     1       2.290  -1.328   2.508   1.00  0.00           N
ATOM     14  S1   NN3     1       4.819  -1.110   2.332   1.00  0.00           S
ATOM     15  N5   NN3     1       4.338   0.075  -0.032   1.00  0.00           N
ATOM     16  N6   NN3     1       3.377  -2.180   4.385   1.00  0.00           N
ATOM     17  H4   NN3     1       2.482  -2.525   4.657   1.00  0.00           H
ATOM     18  H5   NN3     1       4.119  -2.819   4.566   1.00  0.00           H
ATOM     19  C7   NN3     1      -0.355   1.094  -2.204   1.00  0.00           C
ATOM     20  C8   NN3     1      -2.623   0.724  -1.596   1.00  0.00           C
ATOM     21  N7   NN3     1      -0.493   0.487  -1.087   1.00  0.00           N
ATOM     22  N8   NN3     1      -1.789   0.270  -0.742   1.00  0.00           N
ATOM     23  S2   NN3     1      -1.867   1.476  -2.970   1.00  0.00           S
ATOM     24  C9   NN3     1      -4.247   0.033   0.872   1.00  0.00           C
ATOM     25  C10   NN3     1      -5.348  -0.208   1.566  1.00  0.00           C
ATOM     26  C11   NN3     1      -4.643   0.355  -0.526  1.00  0.00           C
ATOM     27  C12   NN3     1      -6.534  -0.063   0.688  1.00  0.00           C
ATOM     28  N9   NN3     1      -6.010   0.285  -0.550   1.00  0.00           N
ATOM     29  H6   NN3     1      -3.229   0.004   1.193   1.00  0.00           H
ATOM     30  H7   NN3     1      -5.438  -0.471   2.600   1.00  0.00           H
ATOM     31  H8   NN3     1      -6.531   0.441  -1.381   1.00  0.00           H
ATOM     32  N10   NN3     1      -3.996   0.661  -1.572  1.00  0.00           N
ATOM     33  N11   NN3     1      -7.721  -0.230   1.045  1.00  0.00           N
ATOM     34  H9   NN3     1      -8.378  -0.082   0.300   1.00  0.00           H
END

Forum Regular
Hi Ifrit,

Your PDB file is in a wrong format. First of all the data must be in straight columns, hence atoms 25-27 and 32-33 are specified incorrectly. One space in front of NN3 of those atoms should be deleted, simultaneously the column with 1.00 should remain in place. Secondly, the cartesian coordinates of all atoms is one position too far back. The job currently fails on the first atom as it tries to read the coordinates with the format 3f8.3 but the string says " 3.225 1.586 -2.95" which does not match the format string. Hence the error.

Huub


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