GULP 6.3 install error

Dear Julian,

I got an error when compiling version 6.3 and didn’t find a similar case in the mailing list.

gfortran -fallow-argument-mismatch -O2 -ffpe-summary=invalid,zero,overflow -I… -DFLUSH -DNOFOX -c …/lapack.F90
…/lapack.F90:45748:132:

45748 | CALL DGEMM( ‘N’, ‘N’, JLEN, I4L-I2, J4-J2, ONE, Z(JROW,INCOL+1+J2), LDZ, U(J2+1,I2+1), LDU, ONE, WV(1,1+I2), LDWV)
| 1
Error: Line truncated at (1) [-Werror=line-truncation]
…/lapack.F90:45748:132:

45748 | CALL DGEMM( ‘N’, ‘N’, JLEN, I4L-I2, J4-J2, ONE, Z(JROW,INCOL+1+J2), LDZ, U(J2+1,I2+1), LDU, ONE, WV(1,1+I2), LDWV)
| 1
Error: Syntax error in argument list at (1)
f951: some warnings being treated as errors
make: *** [makefile:920: lapack.o] Error 1
mv: cannot stat ‘gulp’: No such file or directory

how can I fix the problem, thank you in advance.

wang

Try to remove the GULP lapack and blas code and link with your platform precompiled lapack and blas library. Under Windows and msys2 enviroment both options (link a build with the source code verion as well as link only with external lib) were functional for me. Unfortunately test shows link with super-optimized openblas give no speed benefit. But this is another story.

Dear Wang,
Sorry for the line length issue - later versions of gfortran don’t worry about this legacy feature. I’ll shorten the line length & update the tar file. However there are several fixes:

  1. Edit line 45748 to be 3 characters shorter by removing spaces:
    CALL DGEMM(‘N’,‘N’,JLEN,I4L-I2,J4-J2,ONE,Z(JROW,INCOL+1+J2),LDZ,U(J2+1,I2+1),LDU,ONE,WV(1,1+I2),LDWV)
  2. Add a compiler option that removes the line length restriction (e.g. -ffree-line-length-none for gfortran I think)
  3. Link to optimised libraries for your platform (as suggested by Michal - whether there is a speed benefit depends on how much of your CPU time is spent eigensolving/inverting/diagonalising matrices etc).
    Best regards,
    Julian