Error encountered while setting up dynamics simulations

[shreya-C25]

Hi,

I have been trying to set up TSH simulations, but I am encountering the following error (output.log). Although the input file mentions the charge, and the output format is set to ASCII, this is not reflected in output.log. The input file has been attached.

input.zip

<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Program SHARC started >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

Version: 4.0 (April 1, 2025)

Print level: 2

=============================================================
Input File

=============================================================
Restart

NO RESTART requested. Setting up the initial data from input files...

<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Initializing Dynamics >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Wed Jun 18 11:39:18 2025

Saving output data in NetCDF format (output.dat [header] + output.dat.nc)
Use data_extractor_NetCDF.x

Keyword CHARGE not found.

Please help me resolve this issue.

Thanks,
Shreya.

[maisebastian]

Dear Shreya,
you would expect an output like

 =============================================================
                          Input File
 =============================================================
 printlevel 2
 geomfile "geom"
 veloc external
 velocfile "veloc"
 nstates 5 0 6
 actstates 5 0 6
 charge 0 1 0
 state 3 mch
 coeff auto
 rngseed -26516
 ezero -62.8787007043
 tmax 10000.000000
 stepsize 0.500000
 nsubsteps 25
 surf diagonal
 coupling overlap
 nogradcorrect
 ekincorrect parallel_vel
 reflect_frustrated none
 decoherence_scheme edc
 decoherence_param 0.1
 hopping_procedure sharc
 notrack_phase
 grad_all
 select_directly
 write_overlap
 output_format netcdf
 output_dat_steps 2 200 20 2000 200

 =============================================================
                             Restart
 =============================================================
 NO RESTART requested. Setting up the initial data from input files...

<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Initializing Dynamics    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
                                                                    Wed Jun 18 08:01:12 2025

Saving output data in NetCDF format (output.dat [header] + output.dat.nc)
Use data_extractor_NetCDF.x

 =============================================================
                  Number of States and Atoms
 =============================================================
 Keyword NSTATES found.
   5 Singlet
   0 Doublet
   6 Triplet
Total number of states:    23

charges set to:    0    1    0
 Dynamics is constrained to a subset of active states.

i.e., you would expect that the entire input file is printed in the output.log file. In your output.log, it seems like the read input file is empty. You should investigate possible reasons for this.

Best,
Sebastian

[shreya-C25]

Hi,

I've generated the input through the SHARC4 interface (I am using SHARC_ORCA, attached in my previous message).
and the run.sh containing the following:

#!/usr/bin/env bash

echo "traj__0001"

PRIMARY_DIR=/home/shreya/test_sharc4/traj_new/Singlet_2/TRAJ_00010

cd $PRIMARY_DIR

. $SHARC/sharcvars.sh
$SHARC/driver.py -i orca input &> driver.log

Both run.sh and input are located in the same directory. Based on the error in output.log, I understand that the issue lies with the fact that my input file has not been read correctly, and I am trying to locate the reason behind it. I think driver.py might be having some issue reading the input (I might be wrong as well), as I have not faced such an issue with SHARC3, which uses sharc.x. It would be helpful if you could suggest to me places where I should look regarding this issue, or let me know if you have any idea of what might be going wrong here.

Thanks,
Shreya.

[maisebastian]

How did you compile SHARC? Can you post the corresponding info from the beginning of the output.log file?

[shreya-C25]

I have compiled SHARC with pysharc as given in the SHARC4_Manual (1st method), where I have compiled both pysharc and regular executables together in the previously created environment sharc4.0.

I have attached the output.log file for your reference:

                                ,._gz,                                        ,._\
                               .g@@@p                                       ._Q@$+
                            ,.Q@@@@@f                                    ._Q@@@+  
                           .g@@@@@@@I                                 ._g@@@@F!   
                       ,,_zQ@@@@@@@@Q_,                            ,_zQ@@@@$+     
                .__ggQ@@@@@@@@@@@@@@@@@L_.              ,         _Q@@@@@@v       
       , __zg@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@QQz_z_zzQ@@L,    .zQ@@@@@@F`        
   .__gQ@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@Q\__zQ@@@@@@$+          
  G@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@D            
    =4A@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@A@$@@@@@L,           
        =vVAA@$@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@p=VX@@@B*   <V@$@@@Q_,         
                   @@@@@@@@@@P^^^^^^--`     -q@@$=`     =4V`       =X@@@@_        
                   1@@@@@@@$!                  ^`                       -`        
                   -q@@@@@@]                                                      
                    ($@@@@$`                                                      
                     4@@@@p                                                       
                      d@@@p                                                       
                       d@@b                                                       
                        =4!                                                       


 EXECUTION INFORMATION:
 Start date: Wed Jun 18 11:40:27 2025
 Run host: pauling
 Run directory: /home/shreya/test_sharc4/traj/Singlet_2/TRAJ_00010

 BUILD INFORMATION:
 Build date: Thursday 12 June 2025 10:14:35 AM IST
 Build host: pauling
 Build directory: /home/shreya/apps/sharc4-4.0/source
 Compiler: /usr/bin/gfortran
 PYSHARC activated: true

<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Program SHARC started    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

 Version: 4.0 (April 1, 2025)
 
 Print level:            2

 =============================================================
                          Input File
 =============================================================

 =============================================================
                             Restart
 =============================================================
 NO RESTART requested. Setting up the initial data from input files...

<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<   Initializing Dynamics    >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
                                                                    Wed Jun 18 11:40:27 2025

Saving output data in NetCDF format (output.dat [header] + output.dat.nc)
Use data_extractor_NetCDF.x

 Keyword CHARGE not found.

Thanks,
Shreya.

[smausenberger]

This looks like a bug with gfortran that i discovered a while ago. There are 3 options you can try

1. Get rid of all empty lines in your input file
2. Use ifort instead
3. edit input_list.f90, change read(nunit,'(A)', iostat=io) line to read(nunit,'(A)', iostat=stat) line at line 96 and recompile

[shreya-C25]

Hi,
I have tried all three options. Option 1 and 3 didn't work for me. So, finally I switched to ifx, and now the entire input is being printed to the output.log file, and the simulation seems to be running. Thanks a lot for helping me out.

Best,
Shreya.