The energy difference between seiral and parallel

[lanjh]

Hi,
I am confused now. Because when I calculate the same serial and parallel calculation, respectively, I obtained vary different total energy. For example, when dong the serial vasp, the total energy for my system is about -120 ev. But now it becomes forty times larger than before. After a check, I found the parallel calculation generate wrong results.
For example, the different cpu numbers will generate different energy which is far from the right result. In addition, when I run the example of Si, in serial computation only 2 iteration times are carried out. But in parallel computation the more cpu numbers will lead to more iteration times, and every time the total energy is different. This is so ridiculous.
Can you tell me how to repair this error?
My library is as below,
GotoBLAS-1.15.tar.gz
mpich.1.2.5.2
vasp.4.lib

The version of fortran is intel: The Intel(R) Fortran Compiler 10.0 for Linux.

<span class='smallblacktext'>[ Edited ]</span>

[admin]

such large errors must be due to errors in the hardware communication of the parallelization software (maybe, the optimizationlevel of the compilation of mpich was set too high, this sometimes leads to large errors). Please contact your sys admin.

[lanjh]

As a matter of factor, I am the admin. Can you tell me how to control the optimizationlevel of the mpi compilation.
I have run the tutor of Si. The result is as below:
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206547427339E+02 -0.20655E+02 -0.25024E-01 160 0.396E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.23609 new 8.04753
0.470E+00
DAV: 2 -0.205391148790E+02 0.11563E+00 -0.50618E-03 184 0.703E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.19765 new 8.04745
0.470E+00
DAV: 3 -0.205070080523E+02 0.32107E-01 -0.63508E-03 192 0.677E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.19838 new 8.04766
0.468E+00
DAV: 4 -0.206001817240E+02 -0.93174E-01 -0.17456E-01 168 0.356E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.19206 new 8.04944
0.483E+00
DAV: 5 -0.205476290497E+02 0.52553E-01 -0.12755E-02 176 0.982E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.19643 new 8.04902
0.475E+00
DAV: 6 -0.205397319832E+02 0.78971E-02 -0.40031E-03 192 0.543E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.19959 new 8.04876
0.474E+00
DAV: 7 -0.205519755212E+02 -0.12244E-01 -0.16767E-03 168 0.353E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.19837 new 8.04893
0.477E+00
DAV: 8 -0.205441098977E+02 0.78656E-02 -0.94150E-04 176 0.260E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.19957 new 8.04885
0.475E+00
DAV: 9 -0.205530688701E+02 -0.89590E-02 -0.22210E-04 120 0.141E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20073 new 8.04886
0.476E+00
DAV: 10 -0.205619610572E+02 -0.88922E-02 -0.74762E-04 208 0.231E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20067 new 8.04899
0.477E+00
DAV: 11 -0.205663508779E+02 -0.43898E-02 -0.18603E-04 152 0.119E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20037 new 8.04905
0.478E+00
DAV: 12 -0.205565205372E+02 0.98303E-02 -0.15530E-03 168 0.331E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20209 new 8.04890
0.476E+00
DAV: 13 -0.205559502831E+02 0.57025E-03 -0.32774E-05 96 0.567E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20216 new 8.04888
0.476E+00
DAV: 14 -0.205564735981E+02 -0.52332E-03 -0.10756E-05 80 0.299E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20202 new 8.04889
0.476E+00
DAV: 15 -0.205628780482E+02 -0.64045E-02 -0.25100E-04 160 0.136E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20224 new 8.04893
0.477E+00
DAV: 16 -0.205639712944E+02 -0.10932E-02 -0.77693E-05 80 0.732E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20278 new 8.04894
0.477E+00
DAV: 17 -0.205679355192E+02 -0.39642E-02 -0.17089E-04 112 0.111E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20251 new 8.04897
0.477E+00
DAV: 18 -0.205696957835E+02 -0.17603E-02 -0.57020E-05 80 0.736E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20330 new 8.04895
0.477E+00
DAV: 19 -0.205719359627E+02 -0.22402E-02 -0.28235E-05 80 0.484E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20378 new 8.04894
0.477E+00
DAV: 20 -0.205843317819E+02 -0.12396E-01 -0.93829E-04 192 0.257E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20351 new 8.04902
0.479E+00
DAV: 21 -0.205880584784E+02 -0.37267E-02 -0.12276E-04 128 0.932E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20335 new 8.04904
0.480E+00
DAV: 22 -0.205962361545E+02 -0.81777E-02 -0.58735E-04 184 0.201E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20278 new 8.04910
0.482E+00
DAV: 23 -0.205961915395E+02 0.44615E-04 -0.69175E-06 80 0.246E-02
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 8.20287 new 8.04909
1 F= -.20596192E+02 E0= -.20596192E+02 d E =0.000000E+00
writing wavefunctions



The accuracy decreases as the number of cpu increases.
In addition, I found that if I compile with mpif90,
the denote: "ifort: command line remark #10148: option '-tp' not supported" occurs all the time.
And the following occurs also, especially the vectored notes.

fortcom: Warning: elpol.f90, line 694: The statement following this DEC loop optimization directive must be an iterative do-stmt, a vector assignment, an OMP pdo-directive, or an OMP parallel-do-directive.
!DIR$ IVDEP
------^
elpol.f90(1249): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(475): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(276): (col. 7) remark: LOOP WAS VECTORIZED.
elpol.f90(381): (col. 7) remark: LOOP WAS VECTORIZED.
elpol.f90(385): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(347): (col. 10) remark: LOOP WAS VECTORIZED.


However, when I compile mprf77, the above note disappear. But the following error occurs.
/usr/local/mpich/bin/mpif77 -o vasp main.o base.o mpi.o smart_allocate.o xml.o constant.o jacobi.o main_mpi.o scala.o asa.o lattice.o poscar.o ini.o setex.o radial.o pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o symmetry.o symlib.o lattlib.o random.o nonl.o nonlr.o dfast.o choleski2.o mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o metagga.o constrmag.o pot.o cl_shift.o force.o dos.o elf.o tet.o hamil.o steep.o chain.o dyna.o relativistic.o LDApU.o sphpro.o paw.o us.o ebs.o wavpre.o wavpre_noio.o broyden.o dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o brent.o stufak.o fileio.o opergrid.o stepver.o dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o edtest.o electron.o shm.o pardens.o paircorrection.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o setlocalpp.o fftmpi.o fftmpi_map.o fft3dlib.o -L/home/lanjh/vasp.4.lib -ldmy /home/lanjh/vasp.4.lib/linpack_double.o /home/lanjh/vasp.4.lib/lapack_double.o /usr/local/lib/libgoto_core2p-r1.15.so -lsvml
ld: main.o: No such file: 没有那个文件或目录
make: *** [vasp] 错误 1


Can you give me some advice again? I am confused.

[admin]

sorry, no. Please have a look at the installation guide of your mpi software or ask your hardware-vendor if he recommends a certain choice.