[gmx-users] User specified potential functions

[toby10222224]

Dear Uses:
I am using "User specified potential functions" with Gromacs-4.5.4. According to the manual, I wrote a FORTRAN program to generate the table.xvg file. When I ran mdrun, the error came out as below:

......
Only 7 columns on line 4199 in file table.xvg
Only 7 columns on line 4200 in file table.xvg
Only 7 columns on line 4201 in file table.xvg

-------------------------------------------------------
Program mdrun_mpi, VERSION 4.5.4
Source code file: /home/wxm/gromacs-4.5.4/src/mdlib/tables.c, line: 366

Fatal error:
Trying to read file table.xvg, but nr columns = 8, should be 7
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

It says I have 8 column in the table.xvg file, while the right number is 7. I checked the table.xvg file and it is 7 column. When the original table.xvg file in GMXLIB directory is used, the same error came out too. Part of the table.xvg file is below:

......
   3.0000001425E-03   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00
   3.5000001662E-03   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00
   4.0000001900E-03   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00
   4.5000002137E-03   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00
   5.0000002375E-03   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00
   5.5000002612E-03   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00
   6.0000002850E-03   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00
   6.5000003087E-03   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00   0.0000000000E+00
......
   4.7000002232E-02   2.1276594734E+01   4.5269348348E+02   9.2771104806E+07   1.1843119200E+10   8.6064778870E+15   2.1973985051E+18
   4.7500002256E-02   2.1052630579E+01   4.4321325430E+02   8.7063920276E+07   1.0997547302E+10   7.5801262138E+15   1.9149791631E+18
   4.8000002280E-02   2.0833332344E+01   4.3402773655E+02   8.1762178037E+07   1.0220271769E+10   6.6850537574E+15   1.6712633600E+18
   4.8500002304E-02   2.0618555722E+01   4.2512484005E+02   7.6833292574E+07   9.5051491454E+09   5.9033548478E+15   1.4606238105E+18
   4.9000002327E-02   2.0408162296E+01   4.1649308830E+02   7.2247595220E+07   8.8466438924E+09   5.2197150150E+15   1.2782974940E+18
   4.9500002351E-02   2.0202019242E+01   4.0812158147E+02   6.7978046910E+07   8.2397628705E+09   4.6210148617E+15   1.1202459739E+18
   5.0000002375E-02   1.9999999050E+01   3.9999996200E+02   6.3999981761E+07   7.6799974465E+09   4.0959976654E+15   9.8303939301E+17


Any suggestions are welcome!
Thank you in advance!
 
2012-08-25 



toby10222224