Error met using potential.f executable #83
Description
Dear,
I'm using the Tinker program potential.f to fit initial multipoles to a grid defining the ESP potential.
To do so I downloaded and compiled the last (I think) available version of Tinker. Unfortunately in a test calculation I encountered the following error:
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Tinker --- Software Tools for Molecular Design
Version 8.9.1 February 2021
Copyright (c) Jay William Ponder 1990-2021
All Rights Reserved
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Additional Atom Definition Parameters :
Type Class Symbol Description Atomic Mass Valence
401 401 C ethene 6 12.011 3
402 402 H ethene 1 1.008 1
Electrostatic Potential Grid Points : 5983
Electrostatic Parameter Restraint Value : 1.0000
Additional Atom Definition Parameters :
Type Class Symbol Description Atomic Mass Valence
401 401 C ethene 6 12.011 3
402 402 H ethene 1 1.008 1
Additional Atomic Multipole Parameters :
Atom Type Coordinate Frame Definition Multipole Moments
401 401 402 0 Z-then-X -0.05342
0.00000 0.00000 -0.07548
0.10870
0.00000 -0.04845
0.00000 0.00000 -0.06026
402 401 401 0 Z-then-X 0.02671
-0.01212 0.00000 -0.17162
0.01222
0.00000 -0.00292
-0.01278 0.00000 -0.00930
Additional Atomic Dipole Polarizability Parameters :
Atom Type Alpha Thole Group Atom Types
401 1.750 0.390 401 402
402 0.696 0.390 401
Average Electrostatic Potential over Atoms :
(Kcal/mole per unit charge)
Structure Atom Points Potential Target RMS Diff
1 1 1165 -2.3205 -2.1166 0.3083
1 2 1157 -2.2966 -2.0937 0.3125
1 3 919 1.1629 1.1446 0.3222
1 4 915 1.1640 1.1462 0.3141
1 5 912 1.1654 1.1396 0.3120
1 6 915 1.1630 1.1391 0.3131
Electrostatic Potential over all Grid Points :
Average Potential Value for Model : -0.1838
Average Potential Magnitude for Model : 1.8035
Average Potential Value for Target : -0.1180
Average Potential Magnitude for Target : 1.7183
Average Signed Potential Difference : -0.0658
Average Unsigned Potential Difference : 0.2200
Root Mean Square Potential Difference : 0.3135
###At line 1605 of file potential.f
Fortran runtime error: Index '0' of dimension 1 of array 'type' below lower
bound of 1###
Error termination. Backtrace:
#0 0x7f9dff4fdd3a
#1 0x7f9dff4fe849
#2 0x7f9dff4feec6
#3 0x5580763dca48
#4 0x5580763e9d25
#5 0x5580763eaebb
#6 0x7f9dff1790b2
#7 0x5580763d136d
#8 0xffffffffffffffff
So I checked the code, and it seems to me that the following loop, including line 1605, in potential.f might generate the problem:
...
do i = 1, npole
it = type(ii)
equiv(it) = equiv(it) + 1
sum = sum + pole(1,i)
end do
...
I might be written instead as:
...
do i = 1, npole
ii = ipole(i)
it = type(ii)
equiv(it) = equiv(it) + 1
sum = sum + pole(1,i)
end do
...
Best regards,
Daniele Loco