Running: $AMBERHOME/exe/divcon Remaining memory: 141512 bytes allocated at line 96 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 97 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 93 of ../obj/allocateMmVars.f Remaining memory: 264 bytes allocated at line 65 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 73 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 29 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 25 of ../obj/allocateMmVars.f Remaining memory: 1080 bytes allocated at line 139 of ../obj/allocatevars.f Remaining memory: 1080 bytes allocated at line 143 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 69 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 77 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 81 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 85 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 89 of ../obj/allocateMmVars.f Remaining memory: 141512 bytes allocated at line 113 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 101 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 149 of ../obj/allocateMmVars.f Remaining memory: 264 bytes allocated at line 117 of ../obj/allocateMmVars.f Remaining memory: 264 bytes allocated at line 113 of ../obj/allocateMmVars.f Remaining memory: 528 bytes allocated at line 105 of ../obj/allocateMmVars.f Remaining memory: 132 bytes allocated at line 109 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 157 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 153 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 161 of ../obj/allocateMmVars.f Remaining memory: 141512 bytes allocated at line 117 of ../obj/allocatevars.f ... More segments remain diffing DGN.mol2.save with DGN.mol2 possible FAILURE: check DGN.mol2.dif ################################################################################################################### cd antechamber/fluorescein; ./Run.fluorescein Info: Bond types are assigned for valence state 1 with penalty of 1 Total number of electrons: 172; net charge: -2 Running: $AMBERHOME/exe/divcon Remaining memory: 217800 bytes allocated at line 96 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 97 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 93 of ../obj/allocateMmVars.f Remaining memory: 288 bytes allocated at line 65 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 29 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 25 of ../obj/allocateMmVars.f Remaining memory: 1328 bytes allocated at line 139 of ../obj/allocatevars.f Remaining memory: 1328 bytes allocated at line 143 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 73 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 69 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 81 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 77 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 85 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 89 of ../obj/allocateMmVars.f Remaining memory: 217800 bytes allocated at line 113 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 101 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 149 of ../obj/allocateMmVars.f Remaining memory: 288 bytes allocated at line 117 of ../obj/allocateMmVars.f Remaining memory: 288 bytes allocated at line 113 of ../obj/allocateMmVars.f Remaining memory: 576 bytes allocated at line 105 of ../obj/allocateMmVars.f Remaining memory: 144 bytes allocated at line 109 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 157 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 153 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 161 of ../obj/allocateMmVars.f Remaining memory: 217800 bytes allocated at line 117 of ../obj/allocatevars.f ... More segments remain diffing fluorescein.mol2.save with fluorescein.mol2 PASSED ################################################################################################################### cd antechamber/sustiva; ./Run.sustiva ATTENTION The Mulliken charges were generated by divcon in amber9; you may get different results if a different QM program is applied Total number of electrons: 160; net charge: 0 Running: $AMBERHOME/exe/divcon Remaining memory: 154568 bytes allocated at line 96 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 97 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 93 of ../obj/allocateMmVars.f Remaining memory: 248 bytes allocated at line 65 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 29 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 25 of ../obj/allocateMmVars.f Remaining memory: 1128 bytes allocated at line 139 of ../obj/allocatevars.f Remaining memory: 1128 bytes allocated at line 143 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 69 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 73 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 81 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 77 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 85 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 89 of ../obj/allocateMmVars.f Remaining memory: 154568 bytes allocated at line 113 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 101 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 149 of ../obj/allocateMmVars.f Remaining memory: 248 bytes allocated at line 117 of ../obj/allocateMmVars.f Remaining memory: 248 bytes allocated at line 113 of ../obj/allocateMmVars.f Remaining memory: 496 bytes allocated at line 105 of ../obj/allocateMmVars.f Remaining memory: 124 bytes allocated at line 109 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 157 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 153 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 161 of ../obj/allocateMmVars.f Remaining memory: 154568 bytes allocated at line 117 of ../obj/allocatevars.f ... More segments remain diffing sustiva.mol2.save with sustiva.mol2 possible FAILURE: check sustiva.mol2.dif ################################################################################################################### cd antechamber/ash; ./Run.ash Total number of electrons: 100; net charge: 0 Running: $AMBERHOME/exe/divcon Remaining memory: 73728 bytes allocated at line 96 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 29 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 25 of ../obj/allocateMmVars.f Remaining memory: 776 bytes allocated at line 139 of ../obj/allocatevars.f Remaining memory: 776 bytes allocated at line 143 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 97 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 93 of ../obj/allocateMmVars.f Remaining memory: 73728 bytes allocated at line 113 of ../obj/allocatevars.f Remaining memory: 73728 bytes allocated at line 100 of ../obj/allocatevars.f Remaining memory: 208 bytes allocated at line 65 of ../obj/allocateMmVars.f Remaining memory: 73728 bytes allocated at line 117 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 73 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 69 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 81 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 77 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 85 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 89 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 101 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 149 of ../obj/allocateMmVars.f Remaining memory: 208 bytes allocated at line 117 of ../obj/allocateMmVars.f Remaining memory: 208 bytes allocated at line 113 of ../obj/allocateMmVars.f Remaining memory: 416 bytes allocated at line 105 of ../obj/allocateMmVars.f Remaining memory: 104 bytes allocated at line 109 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 157 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 153 of ../obj/allocateMmVars.f ... More segments remain diffing ash.mol2.save with ash.mol2 possible FAILURE: check ash.mol2.dif #################################################################################################################### cd antechamber/tp; ./Run.tp ATTENTION The Mulliken charges were generated by divcon in amber9, you may get different result if different QM program is applied Total number of electrons: 58; net charge: 0 Running: $AMBERHOME/exe/divcon Remaining memory: 20808 bytes allocated at line 96 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 29 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 25 of ../obj/allocateMmVars.f Remaining memory: 416 bytes allocated at line 139 of ../obj/allocatevars.f Remaining memory: 416 bytes allocated at line 143 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 97 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 93 of ../obj/allocateMmVars.f Remaining memory: 20808 bytes allocated at line 113 of ../obj/allocatevars.f Remaining memory: 20808 bytes allocated at line 100 of ../obj/allocatevars.f Remaining memory: 112 bytes allocated at line 65 of ../obj/allocateMmVars.f Remaining memory: 20808 bytes allocated at line 117 of ../obj/allocatevars.f Remaining memory: 0 bytes allocated at line 73 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 69 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 81 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 77 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 85 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 89 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 101 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 149 of ../obj/allocateMmVars.f Remaining memory: 112 bytes allocated at line 117 of ../obj/allocateMmVars.f Remaining memory: 112 bytes allocated at line 113 of ../obj/allocateMmVars.f Remaining memory: 224 bytes allocated at line 105 of ../obj/allocateMmVars.f Remaining memory: 56 bytes allocated at line 109 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 157 of ../obj/allocateMmVars.f Remaining memory: 0 bytes allocated at line 153 of ../obj/allocateMmVars.f ... More segments remain diffing tp.mol2.save with tp.mol2 PASSED #################################################################################################################### ============================================================== comparing sander energies diffing ff94/sander_mdout.rna94.save with ff94/sander_mdout.rna94 PASSED ============================================================== -------------------------------------------------------------- Notes: - If all tests PASSED, you can 'rm *.log *.out *.lib *.top' - For a discussion of energy differences (sander*.dif) see 0README. - It is common to see round-off differences in the portion of these tests -------------------------------------------------------------- cd resp; ./Run.ade RESP stage 1: ################################################################################################################### ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM; ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== echo "skipping the DFTB tests because needed parameters files are missing" skipping the DFTB tests because needed parameters files are missing echo "skipping the DFTB tests because needed parameters files are missing" skipping the DFTB tests because needed parameters files are missing cd pimd_water/P=8/pimd; ./Run.pimd diffing md.out.save with md.out PASSED ################################################################################################################### MY ENVIRONMENT VARIABLES: [root@Plank exe]# env HOSTNAME=Plank.biotech.iitm.ac.in TERM=xterm SHELL=/bin/bash HISTSIZE=1000 SSH_CLIENT=::ffff:10.15.2.23 56578 22 QTDIR=/usr/lib/qt-3.3 OLDPWD=/usr/local/amber9/src SSH_TTY=/dev/pts/1 USER=root LS_COLORS=no=00:fi=00:di=00;34:ln=00;36:pi=40;33:so=00;35:bd=40;33;01:cd=40;33;01:or=01;05;37;41:mi=01;05;37;41:ex=00;32:*.cmd=00;32:*.exe=00;32:*.com=00;32:*.btm=00;32:*.bat=00;32:*.sh=00;32:*.csh=00;32:*.tar=00;31:*.tgz=00;31:*.arj=00;31:*.taz=00;31:*.lzh=00;31:*.zip=00;31:*.z=00;31:*.Z=00;31:*.gz=00;31:*.bz2=00;31:*.bz=00;31:*.tz=00;31:*.rpm=00;31:*.cpio=00;31:*.jpg=00;35:*.gif=00;35:*.bmp=00;35:*.xbm=00;35:*.xpm=00;35:*.png=00;35:*.tif=00;35: KDEDIR=/usr MAIL=/var/spool/mail/root PATH=/usr/kerberos/sbin:/usr/kerberos/bin:/usr/local/sbin:/usr/local/bin:/sbin:/bin:/usr/sbin:/usr/bin:/usr/X11R6/bin:/root/bin::/usr/local/amber9/exe INPUTRC=/etc/inputrc PWD=/usr/local/amber9/exe LANG=en_US.UTF-8 SSH_ASKPASS=/usr/libexec/openssh/gnome-ssh-askpass SHLVL=1 HOME=/root LOGNAME=root SSH_CONNECTION=::ffff:10.15.2.23 56578 ::ffff:10.15.2.30 22 LESSOPEN=|/usr/bin/lesspipe.sh %s AMBERHOME=/usr/local/amber9 G_BROKEN_FILENAMES=1 _=/bin/env