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Merge pull request i-pi#346 from venkatkapil24/enh/picg
option to print spring forces
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10 changes: 10 additions & 0 deletions
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ipi_tests/regression_tests/tests/IO/FORCES-WATER/files_to_check.txt
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filename format | ||
---------------------------------------------------------- | ||
ref_simulation.frc_0.xyz xyz | ||
ref_simulation.frc_1.xyz xyz | ||
ref_simulation.frc_2.xyz xyz | ||
ref_simulation.frc_3.xyz xyz | ||
ref_simulation.frc_spring_0.xyz xyz | ||
ref_simulation.frc_spring_1.xyz xyz | ||
ref_simulation.frc_spring_2.xyz xyz | ||
ref_simulation.frc_spring_3.xyz xyz |
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@@ -0,0 +1,3 @@ | ||
1 | ||
|
||
H 0.00 0.0 0.0 |
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ipi_tests/regression_tests/tests/IO/FORCES-WATER/input.xml
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<simulation verbosity='low'> | ||
<output prefix='simulation'> | ||
<properties filename='out' stride='1'> [ step, conserved, temperature{kelvin}, potential{electronvolt}, kinetic_cv ] </properties> | ||
<trajectory filename='frc' stride='1'> forces </trajectory> | ||
<trajectory filename='frc_spring' stride='1'> forces_spring </trajectory> | ||
</output> | ||
<total_steps>9</total_steps> | ||
<prng> | ||
<seed>31415</seed> | ||
</prng> | ||
<ffsocket name='lammps' mode='unix' pbc='false'> | ||
<address>localhost</address> | ||
</ffsocket> | ||
<system> | ||
<initialize nbeads='4'> | ||
<file mode='xyz'> init.xyz </file> | ||
<cell mode='abc' units='angstrom'> [100, 100, 100] </cell> | ||
</initialize> | ||
<forces> | ||
<force forcefield='lammps'> </force> | ||
</forces> | ||
<motion mode='dynamics'> | ||
<fixcom> False </fixcom> | ||
<dynamics mode='nvt'> | ||
<timestep units='femtosecond'> 0.5 </timestep> | ||
<thermostat mode='pile_g'> | ||
<tau units='femtosecond'> 100 </tau> | ||
</thermostat> | ||
</dynamics> | ||
</motion> | ||
<ensemble> | ||
<temperature units='kelvin'> 300 </temperature> | ||
</ensemble> | ||
</system> | ||
</simulation> |
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ipi_tests/regression_tests/tests/IO/FORCES-WATER/ref_simulation.frc_0.xyz
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1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 0 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 1 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 2 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 3 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 4 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 5 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 6 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 7 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 8 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 9 Bead: 0 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 |
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ipi_tests/regression_tests/tests/IO/FORCES-WATER/ref_simulation.frc_1.xyz
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1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 0 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 1 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 2 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 3 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 4 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 5 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 6 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 7 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 8 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 9 Bead: 1 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 |
30 changes: 30 additions & 0 deletions
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ipi_tests/regression_tests/tests/IO/FORCES-WATER/ref_simulation.frc_2.xyz
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1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 0 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 1 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 2 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 3 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 4 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 5 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 6 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 7 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 8 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 9 Bead: 2 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 |
30 changes: 30 additions & 0 deletions
30
ipi_tests/regression_tests/tests/IO/FORCES-WATER/ref_simulation.frc_3.xyz
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1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 0 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 1 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 2 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 3 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 4 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 5 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 6 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 7 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 8 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 9 Bead: 3 forces{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 |
30 changes: 30 additions & 0 deletions
30
ipi_tests/regression_tests/tests/IO/FORCES-WATER/ref_simulation.frc_spring_0.xyz
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@@ -0,0 +1,30 @@ | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 0 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 1 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 1.33083e-04 -8.29420e-04 2.04949e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 2 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 9.11726e-05 -1.41424e-03 2.81326e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 3 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -2.82200e-04 -5.35648e-03 1.04181e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 4 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -3.98218e-04 -9.16535e-03 3.65878e-04 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 5 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 7.58582e-05 -1.21056e-02 2.35816e-05 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 6 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -1.96160e-03 -1.52257e-02 1.21251e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 7 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -4.50058e-03 -1.80454e-02 3.19914e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 8 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -6.06433e-03 -2.26079e-02 3.67045e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 9 Bead: 0 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -6.08896e-03 -2.70690e-02 4.89079e-03 |
30 changes: 30 additions & 0 deletions
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ipi_tests/regression_tests/tests/IO/FORCES-WATER/ref_simulation.frc_spring_1.xyz
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1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 0 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 1 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -5.38362e-04 8.76855e-04 -1.78418e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 2 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 2.41004e-04 1.77475e-03 -3.03554e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 3 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 2.31914e-03 4.06910e-03 -3.01859e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 4 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 2.87172e-03 7.44714e-03 -5.15087e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 5 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 2.35996e-03 1.06495e-02 -7.37124e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 6 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 3.23076e-03 1.31583e-02 -9.71268e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 7 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 4.02480e-03 1.54768e-02 -1.36703e-02 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 8 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 5.84639e-03 1.86426e-02 -1.53576e-02 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 9 Bead: 1 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 5.85411e-03 2.27553e-02 -1.79081e-02 |
30 changes: 30 additions & 0 deletions
30
ipi_tests/regression_tests/tests/IO/FORCES-WATER/ref_simulation.frc_spring_2.xyz
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1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 0 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H 0.00000e+00 0.00000e+00 0.00000e+00 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 1 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -4.65932e-04 -1.31302e-03 7.42496e-04 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 2 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -1.64179e-03 -2.89913e-03 -8.61653e-05 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 3 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -3.64652e-03 -5.62083e-03 -2.45627e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 4 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -5.13607e-03 -8.95250e-03 -2.28135e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 5 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -5.09303e-03 -1.11950e-02 -1.65042e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 6 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -4.86442e-03 -1.31429e-02 -2.32531e-04 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 7 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -5.20156e-03 -1.43182e-02 2.31198e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 8 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -6.61326e-03 -1.56211e-02 3.90764e-03 | ||
1 | ||
# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 9 Bead: 2 forces_spring{atomic_unit} cell{atomic_unit} | ||
H -6.82088e-03 -1.80705e-02 6.13677e-03 |
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