Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80 Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80 Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80 Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on 1 cores, 4 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR C N O H POSCAR found : 4 types and 197 ions NWRITE = 1 NWRITE = 1 NWRITE = 1 NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.394033039879E+04 0.39403E+04 -0.28956E+05 896 0.111E+03 DAV: 2 -0.105539659383E+04 -0.49957E+04 -0.48051E+04 1144 0.298E+02 DAV: 3 -0.152663342568E+04 -0.47124E+03 -0.46622E+03 1032 0.968E+01 DAV: 4 -0.153866637495E+04 -0.12033E+02 -0.11977E+02 1104 0.166E+01 DAV: 5 -0.153904354908E+04 -0.37717E+00 -0.37660E+00 1096 0.275E+00 0.627E+01 DAV: 6 -0.144832818895E+04 0.90715E+02 -0.17352E+02 1000 0.196E+01 0.341E+01 DAV: 7 -0.143033797857E+04 0.17990E+02 -0.48420E+01 1072 0.114E+01 0.159E+01 DAV: 8 -0.142854001428E+04 0.17980E+01 -0.10583E+01 1040 0.496E+00 0.583E+00 DAV: 9 -0.142848895012E+04 0.51064E-01 -0.13068E+00 1064 0.236E+00 0.198E+00 DAV: 10 -0.142848593655E+04 0.30136E-02 -0.34118E-01 992 0.114E+00 0.697E-01 DAV: 11 -0.142849268899E+04 -0.67524E-02 -0.79745E-02 1024 0.491E-01 0.398E-01 DAV: 12 -0.142849361313E+04 -0.92414E-03 -0.10931E-02 1000 0.240E-01 0.230E-01 DAV: 13 -0.142849265946E+04 0.95367E-03 -0.61464E-03 968 0.212E-01 0.111E-01 DAV: 14 -0.142849101516E+04 0.16443E-02 -0.32509E-03 1088 0.152E-01 0.677E-02 DAV: 15 -0.142849050106E+04 0.51410E-03 -0.14008E-03 1040 0.853E-02 0.418E-02 DAV: 16 -0.142849032942E+04 0.17164E-03 -0.21195E-04 1080 0.373E-02 0.246E-02 DAV: 17 -0.142849025408E+04 0.75339E-04 -0.34197E-05 1008 0.269E-02 0.121E-02 DAV: 18 -0.142849022435E+04 0.29732E-04 -0.25319E-05 976 0.232E-02 0.714E-03 DAV: 19 -0.142849021360E+04 0.10757E-04 -0.33009E-05 1008 0.181E-02 0.563E-03 DAV: 20 -0.142849020915E+04 0.44444E-05 -0.12082E-05 728 0.103E-02 1 F= -.14284902E+04 E0= -.14285071E+04 d E =-.142849E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.614E-01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.614E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142837913912E+04 0.11107E+00 -0.11579E+01 920 0.574E+00 0.957E-01 DAV: 2 -0.142840942842E+04 -0.30289E-01 -0.42409E-01 1064 0.964E-01 0.606E-01 DAV: 3 -0.142840414506E+04 0.52834E-02 -0.16931E-02 1064 0.256E-01 0.355E-01 DAV: 4 -0.142840287651E+04 0.12686E-02 -0.71807E-03 1040 0.165E-01 0.143E-01 DAV: 5 -0.142840284290E+04 0.33611E-04 -0.13460E-03 1048 0.756E-02 0.649E-02 DAV: 6 -0.142840283074E+04 0.12162E-04 -0.30860E-04 1024 0.350E-02 0.319E-02 DAV: 7 -0.142840280848E+04 0.22260E-04 -0.64687E-05 1032 0.193E-02 0.162E-02 DAV: 8 -0.142840279798E+04 0.10499E-04 -0.21535E-05 768 0.135E-02 0.620E-03 DAV: 9 -0.142840279287E+04 0.51104E-05 -0.92756E-06 648 0.933E-03 2 F= -.14284028E+04 E0= -.14284181E+04 d E =0.874163E-01 trial-energy change: 0.087416 1 .order 0.087823 -0.061394 0.237041 step: 0.2071(harm= 0.2057) dis= 0.00182 next Energy= -1428.496569 (dE=-0.636E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142848119817E+04 -0.78400E-01 -0.72752E+00 912 0.455E+00 0.749E-01 DAV: 2 -0.142850072990E+04 -0.19532E-01 -0.27015E-01 1064 0.765E-01 0.482E-01 DAV: 3 -0.142849739213E+04 0.33378E-02 -0.10552E-02 1064 0.199E-01 0.285E-01 DAV: 4 -0.142849656646E+04 0.82567E-03 -0.44076E-03 1040 0.129E-01 0.107E-01 DAV: 5 -0.142849657252E+04 -0.60668E-05 -0.85227E-04 1064 0.582E-02 0.419E-02 DAV: 6 -0.142849656659E+04 0.59364E-05 -0.13580E-04 1024 0.214E-02 0.221E-02 DAV: 7 -0.142849655772E+04 0.88700E-05 -0.22052E-05 672 0.122E-02 3 F= -.14284966E+04 E0= -.14285127E+04 d E =-.634857E-02 curvature: -0.10 expect dE=-0.187E-02 dE for cont linesearch -0.380E-07 trial: gam= 0.29370 g(F)= 0.182E-01 g(S)= 0.000E+00 ort = 0.151E-03 (trialstep = 0.841E+00) search vector abs. value= 0.236E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142849898878E+04 -0.24222E-02 -0.16963E+00 912 0.226E+00 0.366E-01 DAV: 2 -0.142850283523E+04 -0.38465E-02 -0.51271E-02 1032 0.356E-01 0.250E-01 DAV: 3 -0.142850220365E+04 0.63158E-03 -0.17907E-03 1048 0.947E-02 0.158E-01 DAV: 4 -0.142850212756E+04 0.76093E-04 -0.17262E-03 1016 0.751E-02 0.569E-02 DAV: 5 -0.142850212417E+04 0.33939E-05 -0.24863E-04 1088 0.335E-02 0.299E-02 DAV: 6 -0.142850212364E+04 0.52727E-06 -0.51146E-05 944 0.134E-02 4 F= -.14285021E+04 E0= -.14285181E+04 d E =-.556592E-02 trial-energy change: -0.005566 1 .order -0.005530 -0.015336 0.004275 step: 0.6580(harm= 0.6580) dis= 0.00330 next Energy= -1428.502554 (dE=-0.600E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850243008E+04 -0.30591E-03 -0.80297E-02 912 0.493E-01 0.768E-02 DAV: 2 -0.142850259871E+04 -0.16863E-03 -0.23301E-03 1032 0.759E-02 0.539E-02 DAV: 3 -0.142850256858E+04 0.30133E-04 -0.83926E-05 1048 0.202E-02 0.343E-02 DAV: 4 -0.142850256454E+04 0.40379E-05 -0.76648E-05 976 0.158E-02 5 F= -.14285026E+04 E0= -.14285186E+04 d E =-.600682E-02 curvature: -0.43 expect dE=-0.809E-02 dE for cont linesearch -0.791E-06 trial: gam= 1.03587 g(F)= 0.190E-01 g(S)= 0.000E+00 ort = 0.209E-03 (trialstep = 0.424E+00) search vector abs. value= 0.447E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850274078E+04 -0.17220E-03 -0.10210E+00 912 0.172E+00 0.263E-01 DAV: 2 -0.142850480173E+04 -0.20609E-02 -0.29128E-02 1072 0.259E-01 0.156E-01 DAV: 3 -0.142850450288E+04 0.29884E-03 -0.10447E-03 1056 0.703E-02 0.953E-02 DAV: 4 -0.142850448513E+04 0.17750E-04 -0.74433E-04 1048 0.542E-02 0.437E-02 DAV: 5 -0.142850448677E+04 -0.16432E-05 -0.16615E-04 1024 0.268E-02 0.251E-02 DAV: 6 -0.142850448543E+04 0.13430E-05 -0.35501E-05 832 0.118E-02 6 F= -.14285045E+04 E0= -.14285208E+04 d E =-.192089E-02 trial-energy change: -0.001921 1 .order -0.001896 -0.008154 0.004362 step: 0.2761(harm= 0.2761) dis= 0.00175 next Energy= -1428.505221 (dE=-0.266E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850501422E+04 -0.52745E-03 -0.12348E-01 912 0.597E-01 0.904E-02 DAV: 2 -0.142850526148E+04 -0.24725E-03 -0.35181E-03 1072 0.900E-02 0.536E-02 DAV: 3 -0.142850522492E+04 0.36559E-04 -0.12221E-04 1056 0.239E-02 0.328E-02 DAV: 4 -0.142850522324E+04 0.16813E-05 -0.87496E-05 1032 0.178E-02 7 F= -.14285052E+04 E0= -.14285215E+04 d E =-.265869E-02 curvature: -0.32 expect dE=-0.119E-02 dE for cont linesearch -0.122E-05 trial: gam= 0.19500 g(F)= 0.370E-02 g(S)= 0.000E+00 ort = 0.413E-03 (trialstep = 0.394E+00) search vector abs. value= 0.557E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850598012E+04 -0.75521E-03 -0.92990E-02 920 0.525E-01 0.709E-02 DAV: 2 -0.142850616445E+04 -0.18432E-03 -0.24105E-03 1056 0.761E-02 0.443E-02 DAV: 3 -0.142850614732E+04 0.17132E-04 -0.94634E-05 1072 0.177E-02 0.263E-02 DAV: 4 -0.142850614290E+04 0.44156E-05 -0.29644E-05 768 0.115E-02 8 F= -.14285061E+04 E0= -.14285223E+04 d E =-.919664E-03 trial-energy change: -0.000920 1 .order -0.000918 -0.001492 -0.000343 step: 0.5121(harm= 0.5121) dis= 0.00101 next Energy= -1428.506192 (dE=-0.969E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850618844E+04 -0.41120E-04 -0.83153E-03 920 0.157E-01 0.235E-02 DAV: 2 -0.142850620461E+04 -0.16171E-04 -0.21397E-04 1056 0.228E-02 0.139E-02 DAV: 3 -0.142850620300E+04 0.16052E-05 -0.71316E-06 544 0.555E-03 9 F= -.14285062E+04 E0= -.14285224E+04 d E =-.979765E-03 curvature: -0.38 expect dE=-0.121E-02 dE for cont linesearch -0.887E-06 trial: gam= 0.83952 g(F)= 0.321E-02 g(S)= 0.000E+00 ort = 0.114E-03 (trialstep = 0.317E+00) search vector abs. value= 0.733E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850682153E+04 -0.61692E-03 -0.75918E-02 912 0.471E-01 0.637E-02 DAV: 2 -0.142850696586E+04 -0.14434E-03 -0.18416E-03 1040 0.656E-02 0.429E-02 DAV: 3 -0.142850695301E+04 0.12848E-04 -0.54950E-05 984 0.153E-02 0.272E-02 DAV: 4 -0.142850695045E+04 0.25604E-05 -0.37878E-05 848 0.118E-02 10 F= -.14285070E+04 E0= -.14285230E+04 d E =-.747451E-03 trial-energy change: -0.000747 1 .order -0.000740 -0.001050 -0.000429 step: 0.5370(harm= 0.5370) dis= 0.00124 next Energy= -1428.507091 (dE=-0.888E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850704784E+04 -0.94828E-04 -0.36414E-02 912 0.326E-01 0.456E-02 DAV: 2 -0.142850711912E+04 -0.71275E-04 -0.90663E-04 1040 0.462E-02 0.306E-02 DAV: 3 -0.142850711248E+04 0.66368E-05 -0.25351E-05 736 0.111E-02 11 F= -.14285071E+04 E0= -.14285232E+04 d E =-.909478E-03 curvature: -0.59 expect dE=-0.191E-02 dE for cont linesearch -0.134E-05 trial: gam= 0.99276 g(F)= 0.322E-02 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.248E+00) search vector abs. value= 0.107E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850755270E+04 -0.43358E-03 -0.79654E-02 912 0.479E-01 0.665E-02 DAV: 2 -0.142850771004E+04 -0.15734E-03 -0.19757E-03 1040 0.669E-02 0.395E-02 DAV: 3 -0.142850770084E+04 0.91957E-05 -0.63148E-05 1000 0.149E-02 12 F= -.14285077E+04 E0= -.14285237E+04 d E =-.588364E-03 trial-energy change: -0.000588 1 .order -0.000585 -0.000828 -0.000343 step: 0.4223(harm= 0.4223) dis= 0.00124 next Energy= -1428.507819 (dE=-0.706E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850775545E+04 -0.45416E-04 -0.39207E-02 912 0.336E-01 0.501E-02 DAV: 2 -0.142850782519E+04 -0.69733E-04 -0.92120E-04 1032 0.458E-02 0.298E-02 DAV: 3 -0.142850782089E+04 0.42993E-05 -0.32386E-05 824 0.107E-02 13 F= -.14285078E+04 E0= -.14285239E+04 d E =-.708409E-03 curvature: -0.68 expect dE=-0.124E-02 dE for cont linesearch -0.753E-08 trial: gam= 0.60452 g(F)= 0.184E-02 g(S)= 0.000E+00 ort =-0.109E-04 (trialstep = 0.283E+00) search vector abs. value= 0.573E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142850811902E+04 -0.29383E-03 -0.52580E-02 912 0.387E-01 0.524E-02 DAV: 2 -0.142850821101E+04 -0.91984E-04 -0.11936E-03 1032 0.526E-02 0.330E-02 DAV: 3 -0.142850820365E+04 0.73528E-05 -0.35386E-05 824 0.121E-02 14 F= -.14285082E+04 E0= -.14285242E+04 d E =-.382764E-03 trial-energy change: -0.000383 1 .order -0.000382 -0.000518 -0.000246 step: 0.5382(harm= 0.5382) dis= 0.00114 next Energy= -1428.508314 (dE=-0.493E-03) reached required accuracy - stopping structural energy minimisation