Dear amber community, enclosed are the possible failures we have
encountered when testing the installation of Amber8 on an SGI Fuel
running IRIX 6.5, any feedback as to the severity of these errors or
their significance would be greatly appreciated, Thank You in advance:
-------------------
1)diffing out.p1.save with out.p1
possible FAILURE: check out.p1.dif
-------------------
2) cd pb_pgb; ./Run.pbpgb
diffing mdout.pbpgb.save with mdout.pbpgb
possible FAILURE: check mdout.pbpgb.dif
-------------------
3)diffing ../../dat/leap/lib/all_aminoct91.lib with all_aminoct91.lib
possible FAILURE: check all_aminoct91.lib.dif
-------------------
4)diffing ../../dat/leap/lib/all_aminoct94.lib with all_aminoct94.lib
possible FAILURE: check all_aminoct94.lib.dif
-------------------
5)Running: /usr/local/amber8/exe/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Total number of electrons: 58; net charge: 0
Running: /usr/local/amber8/exe/divcon
Running: /usr/local/amber8/exe/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o
ANTECHAMBER_AM1BCC.AC -f ac -p
/usr/local/amber8/dat/antechamber/BCCPARM.DAT -j 4
Running: /usr/local/amber8/exe/atomtype -i ANTECHAMBER_PREP.AC0 -o
ANTECHAMBER_PREP.AC -p gaff
Running: /usr/local/amber8/exe/prepgen -i ANTECHAMBER_PREP.AC -f int -o
tp.prepin -rn "TP " -rf molecule.res
diffing tp.prepin.save with tp.prepin
possible FAILURE: check tp.prepin.dif
-------------------
6)diffing prmtop.save with prmtop
possible FAILURE: check prmtop.dif
-------------------
7)diffing prmtop.mol2.save with prmtop.mol2
possible FAILURE: check prmtop.mol2.dif
------------------- cd antechamber/ash; ./Run.ash
8)Running: /usr/local/amber8/exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC
-o ANTECHAMBER_BOND_TYPE.AC -f ac -j full
Running: /usr/local/amber8/exe/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Total number of electrons: 100; net charge: 0
Running: /usr/local/amber8/exe/divcon
Running: /usr/local/amber8/exe/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o
ANTECHAMBER_AM1BCC.AC -f ac -p
/usr/local/amber8/dat/antechamber/BCCPARM.DAT -j 4
Running: /usr/local/amber8/exe/atomtype -i ANTECHAMBER_PREP.AC0 -o
ANTECHAMBER_PREP.AC -p gaff
Running: /usr/local/amber8/exe/prepgen -i ANTECHAMBER_PREP.AC -f int -o
ash.prepin -rn "ACE " -rf molecule.res
diffing ash.prepin.save with ash.prepin
possible FAILURE: check ash.prepin.dif
-------------------
9)diffing prmtop.save with prmtop
possible FAILURE: check prmtop.dif
-------------------
10) cd antechamber/sustiva; ./Run.sustiva
Running: /usr/local/amber8/exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC -o
ANTECHAMBER_BOND_TYPE.AC -f ac -j full
Running: /usr/local/amber8/exe/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Total number of electrons: 160; net charge: 0
Running: /usr/local/amber8/exe/divcon
Running: /usr/local/amber8/exe/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o
ANTECHAMBER_AM1BCC.AC -f ac -p
/usr/local/amber8/dat/antechamber/BCCPARM.DAT -j 4
Running: /usr/local/amber8/exe/atomtype -i ANTECHAMBER_PREP.AC0 -o
ANTECHAMBER_PREP.AC -p gaff
Running: /usr/local/amber8/exe/prepgen -i ANTECHAMBER_PREP.AC -f int -o
sustiva.prepin -rn "SUS " -rf molecule.res
diffing sustiva.prepin.save with sustiva.prepin
possible FAILURE: check sustiva.prepin.dif
--------------------
11)diffing prmtop.save with prmtop
possible FAILURE: check prmtop.dif
cd antechamber/fluorescein; ./Run.fluorescein
Bond types are assigned for valence state 1 with penalty of 2
Total number of electrons: 172; net charge: -2
Running: /usr/local/amber8/exe/divcon
Bond types are assigned for valence state 1 with penalty of 2
diffing fluorescein.prepin.save with fluorescein.prepin
possible FAILURE: check fluorescein.prepin.dif
---------------------
12)diffing prmtop.save with prmtop
possible FAILURE: check prmtop.dif
---------------------
13) cd antechamber/guanine_amber; ./Run.guanine_amber
Running: /usr/local/amber8/exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC -o
ANTECHAMBER_BOND_TYPE.AC -f ac -j full
Running: /usr/local/amber8/exe/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p amber
Total number of electrons: 140; net charge: 0
Running: /usr/local/amber8/exe/divcon
Running: /usr/local/amber8/exe/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o
ANTECHAMBER_AM1BCC.AC -f ac -p
/usr/local/amber8/dat/antechamber/BCCPARM.DAT -j 4
Running: /usr/local/amber8/exe/atomtype -i ANTECHAMBER_PREP.AC0 -o
ANTECHAMBER_PREP.AC -p amber
Running: /usr/local/amber8/exe/prepgen -i ANTECHAMBER_PREP.AC -f int -o
DGN.prepin -rn "DGN " -rf molecule.res
diffing DGN.prepin.save with DGN.prepin
possible FAILURE: check DGN.prepin.dif
---------------------
14) cd pbsa_trx; ./Run.trxox.min
diffing mdout.trxox.min.save with mdout.trxox.min
possible FAILURE: check mdout.trxox.min.dif
---------------------
15) cd pbsa_dmp; ./Run.dmp.min
diffing mdout.dmp.min.save with mdout.dmp.min
possible FAILURE: check mdout.dmp.min.dif
---------------------
16) cd pbsa_pgb; ./Run.pbpgb.min
diffing mdout.pbpgb.min.save with mdout.pbpgb.min
possible FAILURE: check mdout.pbpgb.min.dif
Thank you for your time and help.
Msgr. E. Joseph Nolan IV
__________________________________________________
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Received on Tue Feb 08 2005 - 20:53:00 PST
