Error occurs in 7.10.5, when using fftw3.3.4 and cuda 7.5
Posted: Wed Mar 23, 2016 2:36 pm
Hi, everyone.
I am a new user to abinit.
I successfully compiled abinit with fftw3.3.4 and cuda 7.5, as well as MPI support.
When I ran the test in abinit7-10-5/tests/tutoparal/Input/tdfpt_01.files, an error occured as follows.
configure.ac:
# configure file
FC=mpiifort
CC=mpiicc
CXX=mpiicpc
enable_mpi="yes"
enable_mpi_io="yes"
# enable_gpu="yes"
# with_gpu_flavor="cuda-double"
# with_gpu_prefix="/usr/local/cuda-7.5"
enable_debug="no"
enable_optim="yes"
enable_hints="yes"
FCFLAGS_OPTIM="-xHost -w -O2"
CFLAGS_OPTIM="-xHost -w -O2"
CFLAGS="-O2 -xHost"
enable_fallbacks="no"
# linalg
with_linalg_flavor="mkl"
with_linalg_incs="-I/opt/intel/ICC2016/mkl/include"
with_linalg_libs="-L/opt/intel/ICC2016/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential"
# fftw
with_fft_flavor="fftw3-threads"
with_fft_incs="-I/home/kinsang/INSTALL/intel/fftw334/include"
with_fft_libs="-L/home/kinsang/INSTALL/intel/fftw334/lib -lfftw3f_threads"
Input variables:
# FCC Al; 10 special points
#timopt -1
acell 3*7.56
densty 1.2
ecut 10
enunit 2
localrdwf 1
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
natom 1 nband 5
nline 3 nstep 20
ntypat 1
occopt 4 prtden 1 prtvol 10
rprim 0 .5 .5 .5 0 .5 .5 .5 0
timopt 2
tnons 72*0.0d0
tolvrs 1.0d-18
typat 1
xred 0.0 0.0 0.0
znucl 13.0
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
iscf 5
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
Log: --- !ERROR
message: |
Checking consistency of input data against itself gave 1 inconsistencies.
src_file: chkinp.F90
src_line: 3000
...
leave_new : decision taken to exit ...
More logs are enclosed.
Pleased help me, thank you!
I am a new user to abinit.
I successfully compiled abinit with fftw3.3.4 and cuda 7.5, as well as MPI support.
When I ran the test in abinit7-10-5/tests/tutoparal/Input/tdfpt_01.files, an error occured as follows.
configure.ac:
# configure file
FC=mpiifort
CC=mpiicc
CXX=mpiicpc
enable_mpi="yes"
enable_mpi_io="yes"
# enable_gpu="yes"
# with_gpu_flavor="cuda-double"
# with_gpu_prefix="/usr/local/cuda-7.5"
enable_debug="no"
enable_optim="yes"
enable_hints="yes"
FCFLAGS_OPTIM="-xHost -w -O2"
CFLAGS_OPTIM="-xHost -w -O2"
CFLAGS="-O2 -xHost"
enable_fallbacks="no"
# linalg
with_linalg_flavor="mkl"
with_linalg_incs="-I/opt/intel/ICC2016/mkl/include"
with_linalg_libs="-L/opt/intel/ICC2016/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential"
# fftw
with_fft_flavor="fftw3-threads"
with_fft_incs="-I/home/kinsang/INSTALL/intel/fftw334/include"
with_fft_libs="-L/home/kinsang/INSTALL/intel/fftw334/lib -lfftw3f_threads"
Input variables:
# FCC Al; 10 special points
#timopt -1
acell 3*7.56
densty 1.2
ecut 10
enunit 2
localrdwf 1
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
natom 1 nband 5
nline 3 nstep 20
ntypat 1
occopt 4 prtden 1 prtvol 10
rprim 0 .5 .5 .5 0 .5 .5 .5 0
timopt 2
tnons 72*0.0d0
tolvrs 1.0d-18
typat 1
xred 0.0 0.0 0.0
znucl 13.0
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
iscf 5
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
Log: --- !ERROR
message: |
Checking consistency of input data against itself gave 1 inconsistencies.
src_file: chkinp.F90
src_line: 3000
...
leave_new : decision taken to exit ...
More logs are enclosed.
Pleased help me, thank you!