proplem with cp2k built with intelmpi
Mariella Ippolito
mariella... at gmail.com
Wed Feb 1 08:40:21 UTC 2017
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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