Ypp of version 5.0.1 and 5.0.0

[sdwang]

Dear all
I deal with the output of v-5.0.0 using ypp v-5.0.1, and it failed as:
[ERROR] STOP signal received while in[06] Excitonic Properties @ Q-index #3
[ERROR] Reading File ./SAVE//ndb.BS_diago_Q3; Variable PARS; NetCDF: Numeric conversion not representable

V- 5.0.0 ypp is OK for the output.

Thanks!

Shudong

[Davide Sangalli]

Dear Shudong,
this should not happen.
5.0.1 just contains a few bug-fixes compared to 5.0.0.

There is a small change in the database name introduced in a special case, from

Code: Select all

ndb.BS_diago_Q3_res

to

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ndb.BS_diago_Q3

In case you have the former (with _res) just rename it removing the _res.

If this is not the case (it does not look like from your output), few questions:
1) What kind of simulation you were performing?
2) Does 5.0.0 works fine instead?
In case can you attach the report generated by the two ypp runs (5.0.0) and (5.0.1) for comparison
3) Can you do

Code: Select all

ncdump -v PARS ndb.BS_diago_Q3

and paste the output here ?

Best,
D.

[sdwang]

Dear Davide,
The v-5.0.0 I used is Version 5.0.0 Revision 19008 Hash e36b0eded, but now 5.0.1 does not work. My system is 2 dimensional system.
Here is the outpu tof ncdump:
netcdf ndb {
dimensions:
D_0000000003 = 3 ;
D_0000000001 = 1 ;
D_0000000002 = 2 ;
D_0000000100 = 100 ;
D_0000000035 = 35 ;
D_0000000005 = 5 ;
D_0000016384 = 16384 ;
variables:
float HEAD_VERSION(D_0000000003) ;
float HEAD_REVISION(D_0000000001) ;
float SERIAL_NUMBER(D_0000000001) ;
float SPIN_VARS(D_0000000002) ;
char K_energies_xc_KIND(D_0000000001, D_0000000100) ;
float PARS1(D_0000000035) ;
char W_Cutoff(D_0000000001, D_0000000100) ;
char W_TDDFT_KERNEL(D_0000000001, D_0000000100) ;
int W_DbGd(D_0000000002) ;
byte PERT_SOC(D_0000000001) ;
float PARS(D_0000000005) ;
float BS_Energies(D_0000016384, D_0000000002) ;
float BS_left_Residuals(D_0000016384, D_0000000002) ;
float BS_right_Residuals(D_0000016384, D_0000000002) ;
float BS_TABLE(D_0000000003, D_0000016384) ;
float BS_EIGENSTATES(D_0000016384, D_0000016384, D_0000000002) ;
data:

PARS = 1, 16384, _, _, _ ;
}


Thanks!

Shudong