proplem with cp2k built with intelmpi

[Mariella Ippolito]

Dear all,
I find some problems in running qs calculations with cp2K 4.1 compiled with 
intelmpi-2017 (the same run goes fine with the executable obtained with 
openmpi-gnu compiler).
In particular in output I obtain

----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------

  Trace(PS):                                 1200.0000000051
  Electronic density on regular grids:                   NaN               
  NaN
  Core density on regular grids:             1200.0000000000       
-0.0000000000
  Total charge density on r-space grids:                 NaN
  Total charge density g-space grids:          -5.8357006210

Unlike the code compiled with openmpi-gnu gives:

 ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------

  Trace(PS):                                 1199.9999998902
  Electronic density on regular grids:      -1199.9999998901       
 0.0000001099
  Core density on regular grids:             1199.9999999999       
-0.0000000001
  Total charge density on r-space grids:        0.0000001098
  Total charge density g-space grids:           0.0000001099

Clearly there is something wrong with the quantities
Electronic density on regular grids
Total charge density on r-space grids

Looking at the source code I find that the problem may come from the 
quantities tot_tho_r and tot_rho_r_arr, in qs_ks_utils.F

Line 855 in qs_ks_utils.F
CALL qs_rho_get(rho, tot_rho_r=tot_rho_r_arr, rho_ao_kp=rho_ao)

If I print tot_rho_r_arr after this call I obtain NaN for both its 
components
and as consequences also
tot_rho_r = accurate_sum(tot_rho_r_arr) 
is NaN 
 while if I run the executable gnu it gives the right value
tot_rho_r = accurate_sum(tot_rho_r_arr) =- 1199.99999989

I attach the restart file used for the calculations.

Can you help me to fix this problem?

Best regards,
Mariella
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