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the output discrepancy of VASPsol for CPU and GPU results

Posted: Thu Mar 29, 2018 11:08 pm
by cenwanglai
The OSZICAR for GPU VASPsol+VASP.5.4.4
N E dE d eps ncg rms rms(c)
DAV: 1 -0.147820402104E+02 -0.14782E+02 -0.50630E-02 40 0.744E-01 0.165E-01
DAV: 2 -0.147820811285E+02 -0.40918E-04 -0.88552E-03 40 0.481E-01 0.853E-02
DAV: 3 -0.147818774719E+02 0.20366E-03 -0.37629E-04 40 0.812E-02 0.534E-02
DAV: 4 -0.147816775664E+02 0.19991E-03 -0.27196E-04 32 0.708E-02 0.136E-02
DAV: 5 -0.147817050491E+02 -0.27483E-04 -0.20922E-05 48 0.199E-02 0.818E-03
DAV: 6 -0.147817523064E+02 -0.47257E-04 -0.65675E-06 48 0.105E-02 0.283E-03
DAV: 7 -0.147817896297E+02 -0.37323E-04 -0.19369E-06 48 0.541E-03 0.251E-03
DAV: 9 -0.147818696444E+02 -0.80015E-04 -0.58268E-06 32 0.761E-03 0.138E-03
DAV: 9 -0.147818824096E+02 -0.12765E-04 -0.33145E-07 48 0.209E-03 0.116E-03
DAV: 10 -0.147819030599E+02 -0.20650E-04 -0.84742E-07 40 0.308E-03 0.416E-04
DAV: 11 -0.147819058458E+02 -0.27859E-05 -0.55338E-08 40 0.887E-04 0.260E-04
DAV: 12 -0.147819082609E+02 -0.24151E-05 -0.68597E-08 40 0.823E-04 0.110E-04
DAV: 13 -0.147819087980E+02 -0.53709E-06 -0.92515E-09 48 0.283E-04
SOL: 1 -0.40112E-01 0.36096E-01 -0.40153E-02 105
1 F= -.14781909E+02 E0= -.14781909E+02 d E =-.379556E-53

The SOL step only presents at the end.

The OSZICAR for CPU VASPsol+VASP.5.4.4:

N E dE d eps ncg rms rms(c)
SOL: 1 -0.40285E-01 0.36096E-01 -0.41887E-02 106
DAV: 1 -0.147876960632E+02 -0.14788E+02 -0.44498E-02 32 0.886E-01 0.122E-01
SOL: 2 -0.42594E-01 0.36037E-01 -0.65569E-02 90
DAV: 2 -0.147871362365E+02 0.55983E-03 -0.21731E-03 24 0.244E-01 0.586E-02
SOL: 3 -0.44404E-01 0.35995E-01 -0.84084E-02 90
DAV: 3 -0.147869546788E+02 0.18156E-03 -0.32428E-04 24 0.112E-01 0.342E-02
SOL: 4 -0.47482E-01 0.35937E-01 -0.11546E-01 92
DAV: 4 -0.147865012941E+02 0.45338E-03 -0.16873E-04 24 0.783E-02 0.123E-02
SOL: 5 -0.48283E-01 0.35945E-01 -0.12338E-01 86
DAV: 5 -0.147864661719E+02 0.35122E-04 -0.30578E-05 24 0.304E-02 0.711E-03
SOL: 6 -0.49117E-01 0.35950E-01 -0.13167E-01 86
DAV: 6 -0.147864265215E+02 0.39650E-04 -0.16257E-05 32 0.235E-02 0.286E-03
SOL: 7 -0.49202E-01 0.35953E-01 -0.13249E-01 74
DAV: 7 -0.147864742531E+02 -0.47732E-04 -0.23956E-06 32 0.108E-02 0.185E-03
SOL: 8 -0.49411E-01 0.35969E-01 -0.13442E-01 79
DAV: 8 -0.147866038528E+02 -0.12960E-03 -0.14538E-05 32 0.280E-02 0.103E-03
SOL: 9 -0.49384E-01 0.35968E-01 -0.13416E-01 74
DAV: 9 -0.147866282159E+02 -0.24363E-04 -0.70285E-07 24 0.575E-03 0.544E-04
SOL: 10 -0.49370E-01 0.35966E-01 -0.13404E-01 73
DAV: 10 -0.147866458513E+02 -0.17635E-04 -0.13877E-06 24 0.692E-03 0.337E-04
SOL: 11 -0.49361E-01 0.35964E-01 -0.13397E-01 71
DAV: 11 -0.147866366463E+02 0.92050E-05 -0.53655E-07 24 0.536E-03 0.375E-04
SOL: 12 -0.49380E-01 0.35964E-01 -0.13416E-01 69
DAV: 12 -0.147866341141E+02 0.25322E-05 -0.19092E-08 32 0.848E-04 0.149E-04
SOL: 13 -0.49378E-01 0.35964E-01 -0.13414E-01 63
DAV: 13 -0.147866340056E+02 0.10858E-06 -0.36499E-08 32 0.115E-03
SOL: 14 -0.49376E-01 0.35964E-01 -0.13413E-01 57
1 F= -.14786634E+02 E0= -.14786634E+02 d E =-.134999E-47

The SOL steps present alternatively with DAV steps.

Re: the output discrepancy of VASPsol for CPU and GPU results

Posted: Wed Nov 06, 2019 5:41 pm
by james.almeida
I confirm this bug.

I have experienced the same problem, the solvent is only applied after the SCF cycle converges.
Thus, the VASPSol calculations on the GPU are useless.

Is there any plan to address this GPU/VASPSol bug?

Re: the output discrepancy of VASPsol for CPU and GPU results

Posted: Mon Jan 20, 2020 4:02 pm
by james.almeida
Dear VASP users and developers,

For anyone looking at this bug, as it is not clear if it is on the VASP side or the VASPSol plugin side, I have also reported at the VASPSol github project: https://github.com/henniggroup/VASPsol/issues/40

I hope someone looks at this bug, using the CPU version feels sluggish after experiencing the VASP on GPU.