Error Reading Item 'vcaimages' From File Incar
Compilation of VASP on Opteron/Rocks cluster Ametisti with Pathscale
Compilation of VASP on Opteron/Rocks cluster Ametisti with Pathscale 2.2.1 Fortran compiler
These observations employ to the serial version of VASP. The parallel section dealing with VASP on Ametisti using the MPI interface will exist included later.
I used the makefile from Janne Blomqvist at Helsinki University of Applied science (Cheers Janne).
Few things were noticed subsequently a successful compilation.
Serial version issues:
Problem 1: Error EDDDAV: Call to ZHEGV failed.
Problem two: lib-4201 : UNRECOVERABLE library error
Trouble 3: WARNING in EDDRMM: telephone call to ZHEGV failed, returncode = vi iii 9
Parallel version issues:
Will be added at some later date
Problem 1)
The test calculation for copper system (criterion.tar.gz, download from the VASP ftp-server) stops with an error bulletin:
"Error EDDDAV: Call to ZHEGV failed. Returncode = 9 1 viii".
The actual numbers change at the terminate of the mistake, simply the bulletin ways that a LAPACK library call failed.
Solution:
The subroutine davidson.F must be handled with lower optimization setting
Add the following lines to the end of the VASP Makefile:
davidson.o : davidson.F
$(CPP)
( F C ) (FC) (FFLAGS) -O1 -c ∗ * (SUFFIX)
(You remembered to use the TAB fundamental instead of spaces with the second and the third line, right?)
Trouble 2)
After lowering the davidson subroutine optimization level the calculation ends with another fault:
"lib-4201 : UNRECOVERABLE library mistake: Unable to find error message (check NLSPATH, file lib.cat)
Encountered during a direct access unformatted READ from unit 21. Fortran unit 21 is connected to a direct unformatted unblocked file: "TMPCAR"
/opt/gridengine/default/spool//compute-0-4/job_scripts/10170: line 31: 16997 Aborted (cadre dumped) ./vasp_path_serial >vasp_path_serial.out"
Solution:
Change/add the IWAVPR=10 line to your INCAR file. This is from the VASP transmission, FAQ section, page 149
"Question: I am running VASP on a SGI Origin, and the simple benchmark (benchmark.tar.gz) fails with lib-4201 :
UNRECOVERABLE library fault READ operation tried to read by the terminate-of-tape.
Encountered during a direct access unformatted READ from unit 21
Fortran unit 21 is continued to a direct unformatted unblocked file:
"TMPCAR" IOT Trap
Abort (core dumped)
Reply: VASP extrapolates the wave functions between molecular dynamics fourth dimension steps. To store the wave functions of the previous time
steps either a temporary scratch file (TMPCAR) is used (IWAVPR=1-9) or large work arrays are allocated (IWAVPR=11-nineteen).
On the SGI, the version that uses a temporary scratch file does not compile correctly, and hence the user has to set IWAVPR to 10."
Problem iii)
When running the Hg benchmark (bench.Hg.tar.gz), the OUTCAR file has numerous lines saying:
"Warning in EDDRMM: call to ZHEGV failed, returncode = 6 iii ix"
Solution:
This issue is addressed in the VASP support forum (http://cms.mpi.univie.air conditioning.at/vasp-forum/forum_viewtopic.php?3.214)
Curt summary is given hither. Possible reasons (this may, one time once more, be connected to failures calling LAPACK routines):
1) The diagonalization algorithm is not stable for your system
-> Change ALGO = Normal or ALGO = Fast in your INCAR file
2) Your geometry is not reasonable. Maybe your initial construction or the algorithm treatment ion relaxation is giving a bad construction
-> Switch to a dissimilar ion relaxation scheme (IBRION line in your INCAR)
-> Reduce the pace size of the first footstep by reducing the POTIM value in your INCAR
3) Problem with your LAPACK installation
-> Use the LAPACK routines that came with the VASP library tar-file (vasp.4.lib)
4) If the fault does non go abroad even if you already did the thing described in part 1 (ALGO change), then there may exist a problem with LAPACK.
-> Disable the calls to ZHEGV subroutine. This can be done by commenting the line
# define USE_ZHEEVX
in subroutines davidson.F, subrot.F and wavpre_noio.F.
-> Recompile VASP after you changed the subroutines
ZZ http://weblog.163.com/wangle_xq/weblog/static/1302592200961033436254/
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һ��ERROR: charge density could not exist read from file CHGCAR for ICHARG>10
And
ERROR: while reading WAVECAR, plane moving ridge coefficients changed 23962, 11981
���ܷ�����sometimes an incorrect ISMEAR will cause this error��
please check whether the FFT meshes take inverse��
the CHGCAR really is in the working directory at runtime��
the fft meshes of CHGCAR are compatible ��
More than verbosely, grep the OUTCAR file from the SCF calculation and discover the values of NGXF, NGYF, and NGZF. Set these parameters explicitly in the INCAR file that you utilize when calculating the band structure (the ICHARG=eleven run).
����WARNING: Sub-Infinite-Matrix is not hermitian in DAV 1, -18.497193968206293
Error reading item 'IMAGES' from file INCAR
���ܽ���� using IALGO=48 instead of IALGO=Default
����"mpirun has exited due to to process rank 3 with PID 15887" on node linuxtest2 exiting without
calling "finalize". This may have caused other processes in the application to be terminated by
signals sent by mpirun(equally reported here)."
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(1) The solution depends on why one process abruptly stops. If the process stops due to a terminal error, there is not much yous tin can do unless you take a mechanism to trap exceptions. If you lot can trap exceptions, you lot could insert at several places code that makes all processes check for
an exception. If whatsoever process finds one, all processes phone call MPI_FINALIZE and stop.
On the other hand, if the process stops abruptly due to a stop (Fortran) or go out (C, C++) instruction, then yous should revise the code to identify terminate or exit instructions just in sections of code that
all processes execute.
(two) Related to your beginning question, as Dion says in the previous reply, the kickoff matter to check is the follwing:be sure that when you run the command
mpirun -np Northward -machinefile hosts.txt mpipython <your ESyS-Particle script filename>
N is equal to NProc + 1, where NProc is the total number of processing units (tasks) that you want to employ for your simulation, i.e., the total number of sub-domains into which your model is subdivided.
For example, if you do not subdivide your model into sub-domain, i.due east., you run a simple sequential simulation, not a parallel i, NProc = i, so N = two. In this case, in hosts.txt, you lot'll have to write the name of the host (localhost in the instance of a dual cadre desktop or laptop) on only i line.
Then, be certain that yous put the hosts.txt file in the folder where your ESyS-Particle script is. In this case, it means hosts.txt must exist in the same folder as the GravityTut.py file, where you lot execute the control
mpirun -np ii -machinefile hosts.txt `which mpipython` GravityTut.py
Detect that, compared to the version of the command you used, I added the following sentence
-machinefile hosts.txt
It says to mpirun that it has to choose the hosts indicated in the line(s) of hosts.txt every bit the ones where the program mpipython ... should run.
localhost inside hosts.txt means simply that you are using the same host from where you run the mpirun command, that is your desktop/laptop. If you lot were using a compute cluster, y'all should take indicated equally hosts the names of the single nodes where to run your (parallell) programme.
On multi-core desktops/laptops, you only need to use the word localhost. Repeat it every bit many times, on different lines, as the total number of processes you want to use in case you want to run the plan in parallel.
(3)I have solved this problem by using "ISYM=0"
�ġ� hit a member that was already establish in another star
I also have solved this problem past using "ISYM=0"
other answer��
��1�� This message usually merely occurs if the unit cell has very foreign shape. Please cheque the symmetry information role in OUTCAR.
��2�� Choosing the lattice vectors and basis every bit suggested by VASP would solve the trouble.
��3��usually, for reasonable lattices (Bravais matrices) , this warning does not show up, it indicates commonly that the bending betwixt ii lattice vectors is close to 0 or 180 degrees. Please simply continue if you are sure that your jail cell geometry is right. Of form, vasp will continue to calculate with that lattice as usual.
�塢The same to the question of "��" and add to more question
���Ż�������̬�����CONTCAR copy��POSCAR��Ϊʲô�����������ԭ�ȵ�POSCAR������
vasp.4.half dozen.36 17Feb09 complex
POSCAR found : 2 types and sixteen ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
forrtl: severe (174): SIGSEGV, sectionalisation error occurred
Image PC Routine Line Source
vasp 00000000004AE4C6 Unknown Unknown Unknown
vasp 00000000004AA464 Unknown Unknown Unknown
vasp 000000000041CBE8 Unknown Unknown Unknown
vasp 0000000000415CBC Unknown Unknown Unknown
libc.so.6 0000003A4DC1C3FB Unknown Unknown Unknown
vasp 0000000000415BEA Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 00000000004AE4C6 Unknown Unknown Unknown
vasp 00000000004AA464 Unknown Unknown Unknown
vasp 000000000041CBE8 Unknown Unknown Unknown
vasp 0000000000415CBC Unknown Unknown Unknown
libc.so.6 0000003A4DC1C3FB Unknown Unknown Unknown
vasp 0000000000415BEA Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Paradigm PC Routine Line Source
vasp 00000000004AE4C6 Unknown Unknown Unknown
vasp 00000000004AA464 Unknown Unknown Unknown
vasp 000000000041CBE8 Unknown Unknown Unknown
vasp 0000000000415CBC Unknown Unknown Unknown
libc.and then.6 0000003A4DC1C3FB Unknown Unknown Unknown
vasp 0000000000415BEA Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation error occurred
Image PC Routine Line Source
vasp 00000000004AE4C6 Unknown Unknown Unknown
vasp 00000000004AA464 Unknown Unknown Unknown
vasp 000000000041CBE8 Unknown Unknown Unknown
vasp 0000000000415CBC Unknown Unknown Unknown
libc.and so.6 0000003A4DC1C3FB Unknown Unknown Unknown
vasp 0000000000415BEA Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 00000000004AE4C6 Unknown Unknown Unknown
vasp 00000000004AA464 Unknown Unknown Unknown
vasp 000000000041CBE8 Unknown Unknown Unknown
vasp 0000000000415CBC Unknown Unknown Unknown
libc.and so.6 0000003A4DC1C3FB Unknown Unknown Unknown
vasp 0000000000415BEA Unknown Unknown Unknown
forrtl: astringent (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 00000000004AE4C6 Unknown Unknown Unknown
vasp 00000000004AA464 Unknown Unknown Unknown
vasp 000000000041CBE8 Unknown Unknown Unknown
vasp 0000000000415CBC Unknown Unknown Unknown
libc.and so.6 0000003A4DC1C3FB Unknown Unknown Unknown
vasp 0000000000415BEA Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, partitioning fault occurred
Paradigm PC Routine Line Source
vasp 00000000004AE4C6 Unknown Unknown Unknown
vasp 00000000004AA464 Unknown Unknown Unknown
vasp 000000000041CBE8 Unknown Unknown Unknown
vasp 0000000000415CBC Unknown Unknown Unknown
libc.so.vi 0000003A4DC1C3FB Unknown Unknown Unknown
vasp 0000000000415BEA Unknown Unknown Unknown
--------------------------------------------------------------------------
mpirun has exited due to procedure rank 1 with PID 396 on
node node4 exiting without calling "finalize". This may
take caused other processes in the application to be
terminated by signals sent past mpirun (as reported here).
--------------------------------------------------------------------------
����ԭ��1��I have solved this trouble by using "ISYM=0"
��2�����ѳ������±���һ�£���һ���Ż�����
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���� VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. 48
VERY BAD NEWS! internal mistake in subroutine IBZKPT:
Reciprocal lattice and k-lattice vest to different form of lattices. 48
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 2
reading WAVECAR
entering main loop
Due north E dE d eps ncg rms rms(c)
�������
�ȴ����䡣����������
�ߡ�ZBRENT: fatal internal in brackting system-shutdown; contact gK immediately
this message says that during geometry optimisation no reasonable next step could be establish with Brent's algorithm (linear bisectioning)
delight check the following
1) is the system converged already? (wait at the forces in OUTCAR, especially if you employ the full energy change as congvergence criterium for ionic optimisation)
2) if not: is each ionic step converged electronically ( this is needed to obtain reasonable forces)
Well, I run across the same problem when I optimize the geometry. I set EDIFFG=-1E-2. And every SCF is converged. But in the final SCF not-local-forcefulness acting on ions is -.178E-14 0.000E+00 0.000E+00; information technology seems non small enough,right? I see the full migrate is 0.000063 -0.000007 -0.000005.
I don't know whether the optimization is OK ended.
Or what parameter do I need to let the convergence go on?
caput admin ������ߣ��� sometimes, if the calculation is already highly converged, vasp cannot interpolate the adjacent step to inside the numerical accurateness because it simply would be and so small-scale. (this behaviour is car-dependent). If you have used IBRION=2, it may help to switch to IBRION=1 and set ADDGRID=.true. in improver
Equally said past the caput admin. i take solved my NEB optimization, by switching from IBRION=two [conjugate grad.]to IBRION=1[q-N]. thnx
ZZ http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.869
�ˡ�Information: wavefunction orthogonal ring forty 0.3870
On an SGI Origin 3000 IRIX, we have a user with an upshot running VASP iv.six.28 on a very small input. His output is below, but the mistake is ��Error FEXCP: supplied Commutation-correletion tabular array is also small, maximal index : 2147483647��. The user tells me that the lawmaking crashes when IWAVPR = ii is used. Would it help if I supplied the user's input files?
Thank you,
Chris
> mpirun -np 8 $WORKDIR/vasp.4.6-mpi/vasp
MPI:cpuset name = 5063-0
running on 8 nodes
distr: one band on 1 nodes, 8 groups
vasp.4.half dozen.28 25Jul05 complex
POSCAR found : 2 types and fourteen ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... i
reading WAVECAR
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.257110684240E+03 0.25711E+03 -0.66168E+03 512 0.416E+02
RMM: 2 0.542260330471E+02 -0.20288E+03 -0.22272E+03 512 0.117E+02
RMM: iii -0.209237073829E+02 -0.75150E+02 -0.78091E+02 512 0.802E+01
RMM: 4 -0.512862710105E+02 -0.30363E+02 -0.24864E+02 512 0.534E+01
RMM: 5 -0.604342554867E+02 -0.91480E+01 -0.81863E+01 512 0.305E+01
RMM: 6 -0.639606371480E+02 -0.35264E+01 -0.30751E+01 512 0.191E+01
RMM: 7 -0.653312726206E+02 -0.13706E+01 -0.12794E+01 512 0.118E+01
RMM: 8 -0.659387291604E+02 -0.60746E+00 -0.56097E+00 512 0.784E+00
RMM: 9 -0.664261562862E+02 -0.48743E+00 -0.47733E+00 1194 0.503E+00
RMM: 10 -0.664457885097E+02 -0.19632E-01 -0.21726E-01 1302 0.127E+00
RMM: xi -0.664470230231E+02 -0.12345E-02 -0.12460E-02 1195 0.231E-01
RMM: 12 -0.664470249490E+02 -0.19260E-05 -0.12383E-04 1208 0.553E-02 0.102E+01
RMM: 13 -0.635837645668E+02 0.28633E+01 -0.70831E+00 1026 0.764E+00 0.170E+00
RMM: 14 -0.634626945503E+02 0.12107E+00 -0.53221E-01 1053 0.227E+00 0.470E-01
RMM: 15 -0.634338682456E+02 0.28826E-01 -0.83545E-02 1067 0.817E-01 0.242E-01
RMM: sixteen -0.634205023438E+02 0.13366E-01 -0.25201E-02 1058 0.422E-01 0.200E-01
RMM: 17 -0.634083709340E+02 0.12131E-01 -0.14890E-02 1033 0.311E-01 0.125E-01
RMM: 18 -0.634005700848E+02 0.78008E-02 -0.17008E-02 1035 0.352E-01 0.613E-02
RMM: 19 -0.634008881412E+02 -0.31806E-03 -0.49093E-03 1027 0.202E-01 0.313E-02
RMM: 20 -0.634032494445E+02 -0.23613E-02 -0.20939E-03 1024 0.187E-01
1 F= -.63403249E+02 E0= -.63432026E+02 d E =-.634032E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.271E+01 k(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.271E+01
bond charge predicted
North E dE d eps ncg rms rms(c)
RMM: 1 -0.622380488974E+02 -0.62238E+02 -0.80856E+01 1034 0.250E+01 0.257E+00
RMM: 2 -0.623627374801E+02 -0.12469E+00 -0.37779E+00 1092 0.575E+00 0.182E+00
RMM: 3 -0.620302994364E+02 0.33244E+00 -0.62853E-01 1090 0.197E+00 0.544E-01
RMM: four -0.620175914925E+02 0.12708E-01 -0.91897E-02 1109 0.776E-01 0.183E-01
RMM: 5 -0.620171460094E+02 0.44548E-03 -0.11059E-02 1156 0.288E-01 0.566E-02
RMM: 6 -0.620170080844E+02 0.13792E-03 -0.10960E-03 1121 0.987E-02 0.194E-02
RMM: 7 -0.620170386641E+02 -0.30580E-04 -0.20009E-04 1090 0.475E-02 0.106E-02
RMM: 8 -0.620171699581E+02 -0.13129E-03 -0.11087E-04 1043 0.360E-02 0.547E-03
RMM: nine -0.620173525227E+02 -0.18256E-03 -0.10615E-04 1017 0.333E-02 0.302E-03
RMM: 10 -0.620175143216E+02 -0.16180E-03 -0.13935E-04 997 0.327E-02 0.126E-03
RMM: 11 -0.620175602815E+02 -0.45960E-04 -0.61231E-05 962 0.176E-02 0.775E-04
RMM: 12 -0.620175725727E+02 -0.12291E-04 -0.29721E-05 871 0.100E-02 0.408E-04
RMM: xiii -0.620175758385E+02 -0.32658E-05 -0.69854E-06 773 0.448E-03 0.284E-04
RMM: 14 -0.620175801449E+02 -0.43064E-05 -0.57089E-07 748 0.415E-03 0.136E-04
RMM: 15 -0.620175808736E+02 -0.72864E-06 0.12261E-06 654 0.218E-03
ii F= -.62017581E+02 E0= -.62066802E+02 d E =0.138567E+01
trial-energy alter: ane.385669 one .lodge 0.301372 -2.714160 3.316904
step: 0.2486(harm= 0.4500) dis= 0.08163 side by side Free energy= -63.723907 (dE=-0.321E+00)
Data: wavefunction orthogonal band 28 0.8265
Information: wavefunction orthogonal band 31 0.8884
Data: wavefunction orthogonal band 32 0.7410
Information: wavefunction orthogonal band 32 0.8199
Data: wavefunction orthogonal band 32 0.8947
Information: wavefunction orthogonal band 32 0.8917
Information: wavefunction orthogonal band 31 0.8413
Information: wavefunction orthogonal band 32 0.8751
Data: wavefunction orthogonal band 32 0.7849
Information: wavefunction orthogonal band 28 0.8995
Data: wavefunction orthogonal band 31 0.8844
Information: wavefunction orthogonal band 32 0.8960
Information: wavefunction orthogonal band 29 0.7967
Information: wavefunction orthogonal band 32 0.8830
Information: wavefunction orthogonal band 32 0.7903
Data: wavefunction orthogonal band 28 0.8881
Information: wavefunction orthogonal band 32 0.8822
Data: wavefunction orthogonal band 31 0.8943
Information: wavefunction orthogonal band 27 0.8857
Information: wavefunction orthogonal ring 30 0.8459
Information: wavefunction orthogonal band 31 0.8960
Information: wavefunction orthogonal band 32 0.8219
Information: wavefunction orthogonal band 30 0.8979
Information: wavefunction orthogonal band 31 0.8921
Information: wavefunction orthogonal band 32 0.8013
bond charge predicted
prediction of wavefunctions
N Eastward dE d eps ncg rms rms(c)
ERROR FEXCP: supplied Exchange-correletion table
is likewise small, maximal alphabetize : 2147483647
solutions
it seems that the first ionic relaxation steps lead to an unreasonable geometry and hence electron density. Please check your XDATCAR file and subtract POTIM in INCAR if this is the case. It may as well help to switch to a different ionic relaxation algorithm (IBRION)
NLEMDL���
�ؼ��ʡ�NELMDL��:
A���˹ؼ��ʵ���;��ָ�����㿪ʼʱ���ӷ���Ǣ�����IJ�������NELMDL gives the number of not-selfconsistent steps at the starting time����Ŀ����make calculations faster��������Ǣ��ָ���DZ���charge density���䣬����Charge density is used to set upward the Hamiltonian, ���ԡ�����Ǣ��Ҳָ���ֳ�ʼ�Ĺ��ܶ������䡣
B��Ĭ��ֵ��default value��:
NELMDL = -5 ( ��ISTART=0, INIWAV=1, and IALGO=8ʱ)
NELMDL = -12 (�� ISTART=0, INIWAV=one, and IALGO=48ʱ)
NELMDL = 0 (���������)
NELMDL might exist positive or negative.
A positive number means that a delay is applied after each ionic movement -- in general not a convenient pick. ����ÿ�κ��˶�֮��
A negative value results in a delay only for the kickoff-configuration. ��ֻ�ڵ�һ�����˶�֮ǰ��
C ���ؼ��ʡ�NELMDL��Ϊʲô���Լ��ټ��������ʱ�䣿
Accuse density is used to fix up the Hamiltonian, then the wavefunctions are optimized iteratively and so that they go closer to the verbal wavefunctions of this Hamiltonian. From the optimized wavefunctions a new charge density is calculated, which is then mixed with the old input-charge density. A brief flowchart is given below.������Transmission P105ҳ��
һ������£�the initial guessed wavefunctions�DZȽ����ģ���ǰNELMDL�η���Ǣ���������б���charge density���䡢���ֳ�ʼ�Ĺ��ܶ������䣬ֻ��wavefunctions�����Ż����ڵõ�һ����the verbal wavefunctions of initial Hamiltonian��Ϊ�ӽ���wavefunctions���ٿ�ʼͬʱ�Ż�charge density������һ��������ʱ��Ҫ��һ��ʼ��ͬʱ�Ż�accuse density ��wavefunctions�̵öࡣ
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