Which ifort actually works

[janbor]

I have attempted to compile VASP with Intels ifort 10.0.023 and 9.1.05. They
both fail due to "obsolescent features in Fortran 95". My question is this; how old a version of ifort do I actually need ?

Jan

fortcom: Error: fft3dlib.f90, line 1623: Sharing of a DO termination statement by more than one DO statement is an obsolescent feature in Fortran 95. Use an END DO or CONTINUE statement for each DO statement. [20]
20 CONTINUE
---^
fortcom: Error: fft3dlib.f90, line 1700: The computed GOTO statement is an obsolescent feature in Fortran 95.
GOTO (10,50,90,130,170,210,250),IGO
------^

[admin]

this error is due to the assigned GOTO, which is not standard for fortran 90 (but for fortran 77)
for (probably all) releases of the intel compiler later than 9.1, please skip the -e95 compiler option for the compilation of fft3dlib in the makefile. This option causes an abortion (rather than just a warning) if fortran 77 statements (which are not standard in fortran 90) are found in the code (as assigned goto-s are.

[janbor]

Thanks. Removing the -e95 option did indeed solve the problem.
Now, however, I have what I believe is another installation problem:
when I run the tutor case "diamant" I get this:
---------------------------------------------------------
vasp.4.6.31 08Feb07 complex
POSCAR found : 1 types and 2 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758421968191E+01 -0.75842E+01 -0.30607E+03 176 0.581E+02
DAV: 2 -0.205812044133E+02 -0.12997E+02 -0.12609E+02 208 0.107E+02
DAV: 3 -0.206095736249E+02 -0.28369E-01 -0.28369E-01 192 0.580E+00
DAV: 4 -0.206095868597E+02 -0.13235E-04 -0.13235E-04 200 0.961E-02
DAV: 5 -0.206095868631E+02 -0.33222E-08 -0.33221E-08 144 0.112E-03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.01760 new 8.03836
0.449E+00
--------------------------

From other posts here I realize this may be a problem with recent
ifort compilers. Someone suggested to change all -O4 to -O3.
I find no -O4 in my makefiles.
I have also tried changing all settings: ISMEAR, SIGMA, NEDOS,
PREC.... nothing works. Any suggestions?

Jan

[janbor]

I solved the problem by changing the -O3 option, in Intels ifort
makefile, to -O1

Jan

[jialy_25]

Hi, janbor. I would like to know which ifc and atlas library are you using. I am trying to compile vasp with ifc 10.0.23 and mkl 9.1.021. However, i can't compile succesfully with the error as below:

rm -f vasp
ifort -ipo -o vasp -L/usr/local/ifc/lib/ -lsvml main.o base.o mpi.o smart_allocate.o xml.o constant.o jacobi.o main_mpi.o scala.o asa.o .......(skip)..................elpol.o setlocalpp.o aedens.o fftw3d.o fft3dlib.o /usr/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -lmkl_lapack /usr/local/intel/mkl/lib/32 -lmkl_p4 -lguide -lpthread
backend signals

fortcom: Severe: **Internal compiler error: internal abort** Please report this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may not be explicit cause of this error.

ifort: error #10014: problem during multi-file optimization compilation (code 3)
make: *** [vasp] Error 3

Does anyone have idea what cause this error? thanks.

[janbor]

I use the same ifort and mkl as you. Not using Atlas - only mkl.
From what I can see your error does not suggest the compiler has a problem with the VASP code - it has a problem with itself. Erroneous installation of ifort/mkl/icc or unsupported hardware would be my guess.

Jan

[jialy_25]

Thanks. I got it solved by using "-lmkl" instead of "-lmkl_p4" for blas library linking, so that the appropriate .so file will be dispatched based on cpuid check.