Dear all QE users,<br><br>i am getting errors in iotk while doing following tests:<br> <br>/tests$ ./check-pw.x.j <br>Checking atom...passed<br>Checking atom-lsda...passed<br>Checking atom-pbe...discrepancy in pressure detected<br>
Reference: -14.44, You got: -14.43<br>Checking atom-sigmapbe...discrepancy in pressure detected<br>Reference: -15.02, You got: -15.03<br>Checking berry...passed<br>Checking berry, step 2 ...########################################################################################################################<br>
# FROM IOTK LIBRARY, VERSION 1.2.0<br># UNRECOVERABLE ERROR (ierr=1)<br># ERROR IN: iotk_scan_dat_aux (iotk_dat.spp:664)<br># CVS Revision: 1.27 <br># ERROR IN: iotk_scan_dat (iotk_dat.spp:740)<br># CVS Revision: 1.27 <br>
# Error reading data<br>name=z.2 <br>rkind=8<br>rlen=-1<br>########################################################################################################################<br>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<br>
FAILED with error condition!<br>Input: berry.in2, Output: berry.out2, Reference: berry.ref2<br>Aborting<br><br><br>I have this problem with Ubuntu OS, while i have no problem on Suse(SLED-11) and <br>code works nicely there with same make.sys file.<br>
<br>While executing "make all" command i got few warnings from iotk/src, which are :<br><br>mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D_SCALAPACK -D__FFTW3 -D__MPI -D__PARA -I../include -I/extra/sonu/intel/composerxe-2011.0.084/mkl/include/fftw -I/extra/sonu/mpich2-install/include -c iotk_base.f90<br>
../include/iotk_config.h(104): warning #5117: Bad # preprocessor line<br># 21 "iotk_base.spp" 2 <br>----------------------^<br>mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D_SCALAPACK -D__FFTW3 -D__MPI -D__PARA -I../include -I/extra/sonu/intel/composerxe-2011.0.084/mkl/include/fftw -I/extra/sonu/mpich2-install/include -c iotk_attr_interf.f90<br>
../include/iotk_config.h(104): warning #5117: Bad # preprocessor line<br># 21 "iotk_attr_interf.spp" 2 <br>-----------------------------^<br>mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D_SCALAPACK -D__FFTW3 -D__MPI -D__PARA -I../include -I/extra/sonu/intel/composerxe-2011.0.084/mkl/include/fftw -I/extra/sonu/mpich2-install/include -c iotk_error_interf.f90<br>
../include/iotk_config.h(104): warning #5117: Bad # preprocessor line<br># 21 "iotk_error_interf.spp" 2 <br>------------------------------^<br><br><br>mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D_SCALAPACK -D__FFTW3 -D__MPI -D__PARA -I../include -I/extra/sonu/intel/composerxe-2011.0.084/mkl/include/fftw -I/extra/sonu/mpich2-install/include -c iotk_attr+COMPLEX1_0.f90<br>
iotk_attr.spp(221): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.<br> read(string(pos+1:pos1-1),"(G100.95)",iostat=iostat) tmpreal<br>
---------------------------------^<br><br><br>i think something to do with config.h file of iotk.<br><br>I shall be thankful for any kind of help.<br><br>with regards, <br>Sonu Kumar<br><br>Phd Student<br>Physics Department<br>
Indian Institute of Technology <br>Delhi-110016, India<br>web:-<a href="http://www.iitd.ac.in/">http://www.iitd.ac.in/</a><br>