UT theoretical chemistry code forum

sorry for so many messages, I just compiled so it's a learning curve for me. I compiled 4.6 with VTST tools and during the geometry optimization I am getting an unspecified error after the first SCF step. If I do it outside VTST with
IOPT = 0 ! use VTST optimizer
IBRION = 1
POTIM = 0.5
I am getting optimization completed successfully. Please advise

Jonas

[attachment=0]vasprun.zip[/attachment]

The force is below 0.02 eV/Ang, which is what you specified, so the optimizer stopped after the first iteration.

Graeme, no, there is something else happening, it aborts, not finishes, I decreased the convergence criteria to a very small value (0.005) it still aborts after this first SCF converged at FORCES: max atom, RMS 0.046597 0.016415

running on 12 nodes
distr: one band on 1 nodes, 12 groups
vasp.4.6.38 12Jan11 complex
POSCAR found : 5 types and 43 ions

-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| This version of vasp.4.6 restores the correct one-centre multipoles |
| of the AE-charge density up to L=6. Previous versions truncated the |
| augmentation at L=4. This version is compatible with vasp.5.2 and |
| technically more accurate. |
| If you want to recover the old vasp.4.6 behaviour please change us.F |
| around line 2801 and 1508 (LYMAX=MIN(4,LYMAX*2) instead LYMAX=LYMAX*2) |
| Changes between this and previous vasp version are expected to be |
| small, except for f elements. |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR found : 5 types and 43 ions
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR
WARNING: chargedensity file is incomplete
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.147683600753E+04 0.14768E+04 -0.86864E+04 276 0.110E+03
DAV: 2 -0.188769854129E+03 -0.16656E+04 -0.16302E+04 336 0.304E+02
DAV: 3 -0.355354695294E+03 -0.16658E+03 -0.16590E+03 312 0.106E+02
DAV: 4 -0.358714247504E+03 -0.33596E+01 -0.33500E+01 336 0.163E+01
DAV: 5 -0.358792607741E+03 -0.78360E-01 -0.78299E-01 324 0.233E+00 0.379E+01
DAV: 6 -0.317741921495E+03 0.41051E+02 -0.16830E+02 300 0.333E+01 0.114E+01
DAV: 7 -0.317404466642E+03 0.33745E+00 -0.55632E+00 360 0.587E+00 0.730E+00
DAV: 8 -0.317103621207E+03 0.30085E+00 -0.12666E+00 324 0.407E+00 0.136E+00
DAV: 9 -0.317063173747E+03 0.40447E-01 -0.18104E-01 324 0.148E+00 0.709E-01
DAV: 10 -0.317065032678E+03 -0.18589E-02 -0.13169E-01 312 0.119E+00 0.432E-01
DAV: 11 -0.317066216373E+03 -0.11837E-02 -0.10561E-02 288 0.399E-01 0.306E-01
DAV: 12 -0.317069111315E+03 -0.28949E-02 -0.12280E-02 288 0.450E-01 0.110E-01
DAV: 13 -0.317072798774E+03 -0.36875E-02 -0.33250E-03 312 0.185E-01 0.904E-02
DAV: 14 -0.317074169117E+03 -0.13703E-02 -0.11708E-03 288 0.129E-01 0.518E-02
DAV: 15 -0.317074707455E+03 -0.53834E-03 -0.57088E-04 312 0.994E-02 0.340E-02
DAV: 16 -0.317074895202E+03 -0.18775E-03 -0.19162E-04 312 0.461E-02 0.168E-02
DAV: 17 -0.317074921443E+03 -0.26242E-04 -0.58929E-05 324 0.302E-02 0.873E-03
DAV: 18 -0.317074932765E+03 -0.11322E-04 -0.71888E-06 300 0.114E-02 0.560E-03
DAV: 19 -0.317074939395E+03 -0.66298E-05 -0.91285E-06 288 0.111E-02 0.293E-03
DAV: 20 -0.317074940622E+03 -0.12265E-05 -0.12638E-06 228 0.487E-03 0.186E-03
DAV: 21 -0.317074940940E+03 -0.31874E-06 -0.69552E-07 192 0.296E-03
1 F= -.31707494E+03 E0= -.31707494E+03 d E =-.317075E+03
quench: g(F)= 0.000E+00 g(S)= 0.000E+00 dE (1.order)= 0.000E+00


and then

forrtl: error (65): floating invalid
Image PC Routine Line Source
vasp 0000000000505573 Unknown Unknown Unknown
vasp 00000000004CA2F6 Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmpi.so.1 00002B8DB18D82FB Unknown Unknown Unknown
libmpi.so.1 00002B8DB1809786 Unknown Unknown Unknown
libmpi.so.1 00002B8DB18304D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002B8DB15956A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmpi.so.1 00002AF1BD3582FB Unknown Unknown Unknown
libmpi.so.1 00002AF1BD289786 Unknown Unknown Unknown
libmpi.so.1 00002AF1BD2B04D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002AF1BD0156A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmpi.so.1 00002ABACA822367 Unknown Unknown Unknown
libmpi.so.1 00002ABACA753786 Unknown Unknown Unknown
libmpi.so.1 00002ABACA77A4D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002ABACA4DF6A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
mca_btl_sm.so 00002B84E763416F Unknown Unknown Unknown
libmpi.so.1 00002B84E2380367 Unknown Unknown Unknown
libmpi.so.1 00002B84E22B1786 Unknown Unknown Unknown
libmpi.so.1 00002B84E22D84D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002B84E203D6A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
mca_btl_sm.so 00002B6B87DB68B7 Unknown Unknown Unknown
libmpi.so.1 00002B6B82B03367 Unknown Unknown Unknown
libmpi.so.1 00002B6B82A34786 Unknown Unknown Unknown
libmpi.so.1 00002B6B82A5B4D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002B6B827C06A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmpi.so.1 00002B74B3D5F310 Unknown Unknown Unknown
libmpi.so.1 00002B74B3C90786 Unknown Unknown Unknown
libmpi.so.1 00002B74B3CB74D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002B74B3A1C6A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmpi.so.1 00002B327E69D367 Unknown Unknown Unknown
libmpi.so.1 00002B327E5CE786 Unknown Unknown Unknown
libmpi.so.1 00002B327E5F54D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002B327E35A6A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
mca_btl_sm.so 00002AB6705AF0D8 Unknown Unknown Unknown
libmpi.so.1 00002AB66B2FB367 Unknown Unknown Unknown
libmpi.so.1 00002AB66B22C786 Unknown Unknown Unknown
libmpi.so.1 00002AB66B2534D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002AB66AFB86A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmpi.so.1 00002B9F19E6C362 Unknown Unknown Unknown
libmpi.so.1 00002B9F19D9D786 Unknown Unknown Unknown
libmpi.so.1 00002B9F19DC44D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002B9F19B296A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmpi.so.1 00002B92233822FB Unknown Unknown Unknown
libmpi.so.1 00002B92232B3786 Unknown Unknown Unknown
libmpi.so.1 00002B92232DA4D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002B922303F6A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
mca_pml_ob1.so 00002B56BB270C90 Unknown Unknown Unknown
libmpi.so.1 00002B56B6C22367 Unknown Unknown Unknown
libmpi.so.1 00002B56B6B53786 Unknown Unknown Unknown
libmpi.so.1 00002B56B6B7A4D8 Unknown Unknown Unknown
libmpi_f77.so.1 00002B56B68DF6A5 Unknown Unknown Unknown
vasp 00000000004E06E1 Unknown Unknown Unknown
vasp 0000000000815AA6 Unknown Unknown Unknown
vasp 000000000080C9BB Unknown Unknown Unknown
vasp 000000000080CD97 Unknown Unknown Unknown
vasp 000000000080D1FC Unknown Unknown Unknown
vasp 000000000078877D Unknown Unknown Unknown
vasp 00000000004CB66E Unknown Unknown Unknown
vasp 000000000048C24C Unknown Unknown Unknown
libc.so.6 000000353E61D9C4 Unknown Unknown Unknown
vasp 000000000048C159 Unknown Unknown Unknown
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 906 on node compute-14-417.local exited on signal 6 (Aborted).
--------------------------------------------------------------------------

again, no problems with VASP optimizer