From: Kooshul S. Jhaveri (Kooshul.S.Jhaveri.18_at_dartmouth.edu)
Date: Sun Jun 03 2018 - 11:34:09 CDT
Hello,
When I run namd2_ti.pl on my ti.out file, I keep getting the following error:
"Reading files: .Modification of non-creatable array value attempted, subscript -998 at ./namd2_ti.pl line 102, <FILE> line 19063.”
Does anyone know how to fix this? My ti.out file looks like this (note there are no PME values):
# STEP Elec_dU/dl Elec_avg vdW_dU/dl vdw_avg Elec_dU/dl Elec_avg vdW_dU/dl vdw_avg PME_dU/dl PME_avg
# <---------------------PARTITION 1------------------------> <---------------------PARTITION 2--------------------->
#NEW TI WINDOW: LAMBDA 0
#PARTITION 1 VDW LAMBDA 0
#PARTITION 1 ELEC LAMBDA 0
#PARTITION 2 VDW LAMBDA 1
#PARTITION 2 ELEC LAMBDA 0
TI 1000 -70.5918 -70.5918 -16.0580 -16.0580 -69.6079 -69.6079 29.3107 29.3107
TI 1005 -70.1625 -70.2340 -15.6513 -15.7191 -69.1089 -69.1921 22.0684 23.2755
TI 1010 -68.8360 -69.5986 -14.3221 -15.0841 -67.6407 -68.4869 3.6763 14.3668
TI 1015 -68.3788 -69.2174 -13.3770 -14.5506 -67.3241 -68.1235 -4.9374 8.3342
TI 1020 -69.6186 -69.3129 -13.3637 -14.2680 -68.9055 -68.3097 -3.2774 5.5695
TI 1025 -71.3458 -69.7039 -13.9691 -14.2105 -70.8649 -68.8011 5.5993 5.5753
TI 1030 -71.7596 -70.0354 -14.5065 -14.2583 -71.3296 -69.2089 13.9475 6.9256
TI 1035 -70.8094 -70.1429 -14.5032 -14.2923 -69.9292 -69.3090 14.2819 7.9473
TI 1040 -69.3715 -70.0488 -14.2063 -14.2818 -67.8435 -69.1302 12.0808 8.4514
TI 1045 -69.1034 -69.9461 -14.1183 -14.2640 -66.7837 -68.8752 11.0889 8.7381
TI 1050 -69.7075 -69.9227 -14.2935 -14.2669 -67.4571 -68.7361 11.8588 9.0441
TI 1055 -71.0277 -70.0214 -14.3490 -14.2742 -68.8702 -68.7481 16.9876 9.7533
Thanks,
Kooshul
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