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Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat
Date: 2016/12/28 15:28
Name: Kylin

Dear all
Today I tested the forces for the compiled openmx.
Unfortunately I founded there are two relative large deviations for force test: F2_GGA.dat and GaAs_LDA.dat. And the conditions are really complicated I just provide all I known to the problem.

For F2_GGA
In workstation (old version icc+mkl), only the serial version provides the right result and the parallel ones give the different result between the runs. More seriously, the results for the same core number also varies between the repeated test.
But in my MacbookPro (gcc+openblas) and Remote Cluster(icc+mkl) both gives the convergent result for serial and parallel ones. I think that would be due to the error of the compile methods

GaAs_LDA.dat
For this case, the analytic result give the nearly zero values while the calculated one was in the order of 1e-8~9 I didn't known whether or not that results could be regarded as a good convergence. But I indeed found the results of GaAs_LDA.dat also varied between the repeated run for the parallel case for all my devices (workstation, MPB and cluster).

The following is the result of GaAs_LDA.dat for core=1 and core=8 with 3 repeated run in the remote cluster.

There are all I found for the force tester, any comment on it

Cheers
Kylin

------------ Core = 1, Loop = 1 ---------------
force_example/GaAs_LDA.dat
flag= 0
Numerical force= -(Utot(s+ds)-Utot(s-ds))/(2*ds)
ds= 0.0003000000
Forces (Hartree/Bohr) on atom 1
x y z
Analytic force 0.000000000006 -0.000000000019 0.000000000001
Numerical force -0.000000011700 0.000000026669 -0.000000012742
diff 0.000000011706 -0.000000026688 0.000000012744

------------ Core = 1, Loop = 2 ---------------
force_example/GaAs_LDA.dat
flag= 0
Numerical force= -(Utot(s+ds)-Utot(s-ds))/(2*ds)
ds= 0.0003000000
Forces (Hartree/Bohr) on atom 1
x y z
Analytic force 0.000000000006 -0.000000000019 0.000000000001
Numerical force -0.000000011700 0.000000026669 -0.000000012742
diff 0.000000011706 -0.000000026688 0.000000012744


------------ Core = 8, Loop = 1 ---------------
force_example/GaAs_LDA.dat
flag= 0
Numerical force= -(Utot(s+ds)-Utot(s-ds))/(2*ds)
ds= 0.0003000000
Forces (Hartree/Bohr) on atom 1
x y z
Analytic force -0.000000000003 -0.000000000018 0.000000000002
Numerical force 0.000000140214 0.000000004832 -0.000000318418
diff -0.000000140217 -0.000000004850 0.000000318419

------------ Core = 8, Loop = 2 ---------------
force_example/GaAs_LDA.dat
flag= 0
Numerical force= -(Utot(s+ds)-Utot(s-ds))/(2*ds)
ds= 0.0003000000
Forces (Hartree/Bohr) on atom 1
x y z
Analytic force -0.000000000001 0.000000000001 0.000000000002
Numerical force 0.000000004690 -0.000000043769 0.000000039790
diff -0.000000004691 0.000000043771 -0.000000039789

------------ Core = 8, Loop = 3 ---------------
force_example/GaAs_LDA.dat
flag= 0
Numerical force= -(Utot(s+ds)-Utot(s-ds))/(2*ds)
ds= 0.0003000000
Forces (Hartree/Bohr) on atom 1
x y z
Analytic force 0.000000000006 -0.000000000015 0.000000000001
Numerical force 0.000000026811 -0.000000078065 0.000000026053
diff -0.000000026805 0.000000078049 -0.000000026052




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Re: Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat ( No.1 )
Date: 2017/01/03 22:38
Name: Artem Pulkin

Just for my curiosity, do you use OpenMPI, the Intel one or something else?
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Re: Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat ( No.2 )
Date: 2017/01/04 22:21
Name: Kylin

To Artem Pulkin

For my MPB, Mpich2 was employed for test with the GNU compiler, however for the Cluster and the workstation the different versions of Intel MPI with Intel compiler was employed. However the problem would be the same, the unconvergent results between runs.
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Re: Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat ( No.3 )
Date: 2017/01/04 23:18
Name: Artem Pulkin

Can you try compiling and running with OpenMPI as well?
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Re: Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat ( No.4 )
Date: 2017/01/09 18:34
Name: Kylin

In my MPB with OpenMPI+gcc-6+openBlas, the Force-test also failed.

Cheers
Kylin
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