I'm hoping to get some help with an error message when running VASP.
I was doing structural relaxation of a magnetic molecule in crystal structure and got an error message when switching from ALGO = Normal to ALGO = All. There was no error when using ALGO = Normal but it was hard to converge. So I decided to use ALGO = All but got an error message.
I was running vasp 5.4.4 on NERSC Cori with the following mudules loaded:
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Currently Loaded Modulefiles:
1) modules/3.2.11.4 9) pmi/5.0.17 17) atp/3.14.9
2) darshan/3.4.0 10) dmapp/7.1.1-7.0.3.1_3.44__g93a7e9f.ari 18) perftools-base/21.12.0
3) craype-network-aries 11) gni-headers/5.0.12.0-7.0.3.1_3.27__gd0d73fe.ari 19) PrgEnv-intel/6.0.10
4) intel/19.1.2.254 12) xpmem/2.2.27-7.0.3.1_3.28__gada73ac.ari 20) craype-haswell
5) craype/2.7.10 13) job/2.2.4-7.0.3.1_3.35__g36b56f4.ari 21) cray-mpich/7.7.19
6) cray-libsci/20.09.1 14) dvs/2.12_2.2.224-7.0.3.1_3.45__gc77db2af 22) craype-hugepages2M
7) udreg/2.3.2-7.0.3.1_3.45__g5f0d670.ari 15) alps/6.6.67-7.0.3.1_3.43__gb91cd181.ari 23) vasp/5.4.4-hsw
8) ugni/6.0.14.0-7.0.3.1_6.26__g8101a58.ari 16) rca/2.2.20-7.0.3.1_3.48__g8e3fb5b.ari 24) Base-opts/2.4.142-7.0.3.1_3.23__g8f27585.ari
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running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on 16 cores, 8 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 12 2022 03:47:05) gamma-only
POSCAR found type information on POSCAR Mn O N C H I
POSCAR found : 6 types and 286 ions
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
charge-density read from file: Mn3
magnetization density read from file 1
initial charge from wavefunction
entering main loop
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| ALGO=A and IALGO=5X tend to fail with the tetrahedron method |
| (e.g. Bloechls method ISMEAR=-5 is not variational) |
| please switch to IMSEAR=0-n, except for DOS calculations |
| For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0 |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.143E+02 0.000E+00 NaN ort(H,U,f) = 0.000E+00 0.000E+00 NaN
SDA: 1 -0.185963621438E+04 -0.18596E+04 0.00000E+00 736 NaN NaN
gam= 0.000 trial= 0.400 step= NaN mean= 0.400
gam= 0.000 trial= 2.600 step= 2.600 mean= 0.631
Rank 19 [Sat Apr 22 20:13:33 2023] [c1-0c0s7n3] Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(212).....................: MPI_Recv(buf=0x100082ff720, count=0, MPI_BYTE, src=45, tag=9, comm=0xc4000015, status=0x7ffffffdcf00) failed
MPIDI_CH3U_Receive_data_found(144): Message from rank 45 and tag 9 truncated; 2304 bytes received but buffer size is 0
Rank 66 [Sat Apr 22 20:13:33 2023] [c1-0c0s8n1] Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(212).......................: MPI_Recv(buf=0x100082dc860, count=0, MPI_BYTE, src=33, tag=9, comm=0xc4000019, status=0x7ffffffdcf00) failed
MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 2304 bytes received but buffer size is 0
Rank 74 [Sat Apr 22 20:13:33 2023] [c1-0c0s8n1] Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(212).......................: MPI_Recv(buf=0x10008300740, count=0, MPI_BYTE, src=37, tag=9, comm=0xc4000017, status=0x7ffffffdcf00) failed
MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 2304 bytes received but buffer size is 0
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SYSTEM = Mn3
####
ISTART = 1
ICHARG = 1
ALGO = All
####
PREC = Accurate
NCORE = 16
ENCUT = 500
#NBANDS = 768
#NELECT = 1040
#NGX = 192
#NGY = 192
#NGZ = 210
#### electron & strut ####
EDIFF = 1E-7
#NELMIN = 10
NELM = 300
IBRION = 2
#ISIF = 3
EDIFFG = -1E-3
NSW = 50
#### sym ####
ISYM = -1
#### mag ####
ISPIN = 2
MAGMOM = 12*6 274*0
#### CHG & WAV ####
#ICHARG = 11
LMAXMIX = 4
#LWAVE = .F.
#### dos ####
ISMEAR = -2
FERWE = 575*1 0 1 159*0
FERDO = 528*1 0 207*0
NBANDS = 736
#ISMEAR = 0
#SIGMA = 0.05
#NEDOS = 2001
#EMIN = -10
#EMAX = 10
LORBIT = 10
#### vdW ####
IVDW = 11
#### LDA+U ####
LDAU = T
LDAUTYPE = 1
LDAUPRINT = 1
LDAUL = 2 -1 -1 -1 -1 -1
LDAUU = 2.8 0.0 0.0 0.0 0.0 0.0
LDAUJ = 0.9 0.0 0.0 0.0 0.0 0.0
#LASPH = T
Thanks in advance!
