The ABINIT Users Mailing List ( CLOSED )

["Yongxin Yao" <ykent@iastate.edu>]

Dear all:
  I am having a test run of t_bandfft with t_bandfft.in:

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
nstep 1    nline 1   ecut 2.5

iscf 7 npulayit 10

useylm 0

#For the parallelisation
npband 4 npfft 1
timopt -1
fftalg 401 wfoptalg 4 fft_opt_lob 2 
iprcch 0 intxc 0

 nband 648

 acell 3*23.01
 occopt 3 tsmear 0.002 
 enunit 2    #sorties dans toutes les unites
 nkpt 1 istwfk 1

 rprim  1. 0. 0.
        0. 1. 0. 
        0. 0. 1. 
 toldfe 1.e-7
 znucl  79.0

 natom  107 ntypat 1 typat  107*1
 .....
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

By issuing 'mpirun -np 4 -machinefile machineslist ~/abinit-
5.4.2/src/main/abinip < t_bandfft.files >& 0.log ', at the end of SCF 
iterations, I got:

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
.......
-P-0000  ene:  9.24E-01  9.27E-01  9.40E-01  9.48E-01  9.59E-01  9.62E-01  
9.69E-01  9.76E-01
-P-0000  ene:  9.85E-01  9.91E-01  9.95E-01  1.00E+00  1.00E+00  1.01E+00  
1.01E+00  1.01E+00
-P-0000  ene:  1.02E+00  1.03E+00  1.03E+00  1.04E+00  1.04E+00  1.04E+00  
1.05E+00  1.05E+00
-P-0000  ene:  1.05E+00  1.06E+00  1.06E+00  1.06E+00  1.06E+00  1.07E+00  
1.07E+00  1.07E+00
-P-0000  ene:  1.07E+00  1.08E+00  1.08E+00  1.09E+00  1.09E+00  1.09E+00  
1.09E+00  1.10E+00
-P-0000  ene:  1.10E+00  1.11E+00  1.11E+00  1.12E+00  1.12E+00  1.13E+00  
1.13E+00  1.14E+00
-P-0000  ene:  1.14E+00  1.15E+00  1.15E+00  1.16E+00  1.17E+00  1.18E+00  
1.18E+00  1.19E+00
-P-0000  ene:  1.19E+00  1.19E+00  1.21E+00  1.21E+00  1.21E+00  1.22E+00  
1.23E+00  1.23E+00
-P-0000  ene:  1.24E+00  1.25E+00  1.25E+00  1.26E+00  1.27E+00  1.28E+00  
1.28E+00  1.29E+00
-P-0000  ene:  1.29E+00  1.30E+00  1.31E+00  1.31E+00  1.32E+00  1.33E+00  
1.33E+00  1.33E+00
-P-0000  ene:  1.35E+00  1.35E+00  1.36E+00  1.36E+00  1.37E+00  1.38E+00  
1.38E+00  1.39E+00
-P-0000  ene:  1.40E+00  1.41E+00  1.42E+00  1.43E+00  1.43E+00  1.44E+00  
1.44E+00  1.45E+00
-P-0000  ene:  1.45E+00  1.46E+00  1.46E+00  1.47E+00  1.48E+00  1.48E+00  
1.49E+00  1.50E+00
-P-0000  ene:  1.51E+00  1.51E+00  1.52E+00  1.53E+00  1.54E+00  1.54E+00  
1.56E+00  1.56E+00
-P-0000  ene:  1.56E+00  1.57E+00  1.58E+00  1.58E+00  1.59E+00  1.60E+00  
1.60E+00  1.62E+00
-P-0000  ene:  1.65E+00  1.67E+00  1.71E+00  1.72E+00  1.73E+00  1.73E+00  
1.74E+00  1.75E+00
-P-0000  ene:  1.79E+00  1.83E+00  1.86E+00  1.87E+00  1.89E+00  1.99E+00  
2.00E+00  2.01E+00
-P-0000  ene:  2.01E+00  2.02E+00  2.02E+00  2.03E+00  2.03E+00  2.05E+00  
2.06E+00  2.07E+00
-P-0000  ene:  2.09E+00  2.10E+00  2.11E+00  2.12E+00  2.12E+00  2.13E+00  
2.15E+00  2.16E+00
forrtl: severe (151): allocatable array is already allocated
Image              PC        Routine            Line        Source 
abinip             08A8732A  Unknown               Unknown  Unknown
abinip             08A859FD  Unknown               Unknown  Unknown
abinip             08A66E95  Unknown               Unknown  Unknown
abinip             08A34AA2  Unknown               Unknown  Unknown
abinip             08A51C70  Unknown               Unknown  Unknown
abinip             081E9EED  Unknown               Unknown  Unknown
abinip             081A8C38  Unknown               Unknown  Unknown
abinip             08194132  Unknown               Unknown  Unknown
abinip             0809F96B  Unknown               Unknown  Unknown
abinip             08068A01  Unknown               Unknown  Unknown
abinip             08058B92  Unknown               Unknown  Unknown
abinip             080508A4  Unknown               Unknown  Unknown
abinip             0804B661  Unknown               Unknown  Unknown
libc.so.6          557B3E23  Unknown               Unknown  Unknown
abinip             0804B5A1  Unknown               Unknown  Unknown
forrtl: severe (151): allocatable array is already allocated
.......
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

I tried version 5.3.4 and 5.4.2 and got the same error. Any comment? 
Thanks.

Yongxin (Kent) Yao