optimization failure?
Posted: Tue Nov 20, 2007 10:07 am
Hi all.
I'm currently using ifort ver. 10.0.023 with mpich-1.2.6 or mpich2-1.0.5p4 for parallel execution. I had no problem before I upgraded ifort from ver. 9.X with the same versions of mpich and mpich2, but with ver. 10.0.023 or 10.1.008 which is currently available, executing parallel VASP for bench.Hg resulted in serious warnings shown at the bottom.
Decreasing optimization level in makefile to -O1 solved the problem, which implies this is caused by optimization upon compilation. But serial execution showed no problem at all without changing optimization level, which means compiler itself is okay. mpich or mpich2 had been no problem with earlier version, which means configurations of mpichX is okay. What is responsible for the serious warning? Does anybody has experienced similar thins to this? Or are there any negative information for combination of VASP-ifort-10?
Any info is appreciated.
Thank you very much in advance.
------- Summary of warning in bench.Hg calc.
N E dE d eps ncg rms rms(c)
RMM: 1 -0.519878279328E+05 -0.51988E+05 -0.13845E+05 316 0.792E+02
RMM: 2 -0.529309060433E+05 -0.94308E+03 -0.24379E+04 316 0.246E+02
RMM: 3 -0.530742153645E+05 -0.14331E+03 -0.42491E+03 316 0.126E+02
RMM: 4 -0.532159680227E+05 -0.14175E+03 -0.15817E+03 316 0.800E+01
RMM: 5 -0.532810234263E+05 -0.65055E+02 -0.69776E+02 316 0.474E+01
RMM: 6 -0.533391932197E+05 -0.58170E+02 -0.58908E+02 748 0.328E+01
RMM: 7 -0.533471687475E+05 -0.79755E+01 -0.13912E+02 793 0.968E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 597.07135 new 595.99206
0.238E+01
RMM: 8 -0.532559068168E+05 0.91262E+02 -0.33250E+02 680 0.178E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.10337 new 596.46068
0.942E+00
I'm currently using ifort ver. 10.0.023 with mpich-1.2.6 or mpich2-1.0.5p4 for parallel execution. I had no problem before I upgraded ifort from ver. 9.X with the same versions of mpich and mpich2, but with ver. 10.0.023 or 10.1.008 which is currently available, executing parallel VASP for bench.Hg resulted in serious warnings shown at the bottom.
Decreasing optimization level in makefile to -O1 solved the problem, which implies this is caused by optimization upon compilation. But serial execution showed no problem at all without changing optimization level, which means compiler itself is okay. mpich or mpich2 had been no problem with earlier version, which means configurations of mpichX is okay. What is responsible for the serious warning? Does anybody has experienced similar thins to this? Or are there any negative information for combination of VASP-ifort-10?
Any info is appreciated.
Thank you very much in advance.
------- Summary of warning in bench.Hg calc.
N E dE d eps ncg rms rms(c)
RMM: 1 -0.519878279328E+05 -0.51988E+05 -0.13845E+05 316 0.792E+02
RMM: 2 -0.529309060433E+05 -0.94308E+03 -0.24379E+04 316 0.246E+02
RMM: 3 -0.530742153645E+05 -0.14331E+03 -0.42491E+03 316 0.126E+02
RMM: 4 -0.532159680227E+05 -0.14175E+03 -0.15817E+03 316 0.800E+01
RMM: 5 -0.532810234263E+05 -0.65055E+02 -0.69776E+02 316 0.474E+01
RMM: 6 -0.533391932197E+05 -0.58170E+02 -0.58908E+02 748 0.328E+01
RMM: 7 -0.533471687475E+05 -0.79755E+01 -0.13912E+02 793 0.968E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 597.07135 new 595.99206
0.238E+01
RMM: 8 -0.532559068168E+05 0.91262E+02 -0.33250E+02 680 0.178E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 596.10337 new 596.46068
0.942E+00