the output discrepancy of VASPsol for CPU and GPU results

questions related to VASP with GPU support (vasp.5.4.1, version released in Feb 2016)

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cenwanglai
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the output discrepancy of VASPsol for CPU and GPU results

#1 Post by cenwanglai » Thu Mar 29, 2018 11:08 pm

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.

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

#2 Post by james.almeida » Wed Nov 06, 2019 5:41 pm

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?

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

#3 Post by james.almeida » Mon Jan 20, 2020 4:02 pm

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.

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

#4 Post by james.almeida » Tue Oct 26, 2021 3:38 pm

Dear all,

The bug seems to be fixed for VASP 6:
https://github.com/henniggroup/VASPsol/issues/50

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