the output discrepancy of VASPsol for CPU and GPU results

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the output discrepancy of VASPsol for CPU and GPU results

Postby 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.
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