Merge pull request #9 from MitchLahm/Mitchell

Benchmarker compliant with new concordantmodes push

Author: MitchLahm

.gitignore

@@ -1 +1,2 @@
 .nfs*
+__pycache__

1_Closed_Shell/19_formic_acid/CCSD_T_aTZ/Disps_CCSD_T_aTZ/DispsInit/1/dimer/Resub.e1221499

@@ -0,0 +1 @@
+kill: sending signal to 21130 failed: No such process

1_Closed_Shell/19_formic_acid/CCSD_T_aTZ/Disps_CCSD_T_aTZ/DispsInit/1/dimer/Resub.o1221499

@@ -0,0 +1,12 @@
+
+***********************************************************************
+ Starting job:
+
+    Name:              Resub
+    ID:                1221499
+    Hostname:          n084
+    Working directory: /home/vulcan/mel64643/packages/CMA_Benchmarker/1_Closed_Shell/19_formic_acid/CCSD_T_aTZ/Disps_CCSD_T_aTZ/DispsInit/1/dimer
+
+    Submitted using:   submit -N Resub gen4.q,gen5.q,gen6.q [email protected]+mpi
+***********************************************************************
+module load  molpro-2010.1.67-intel-16.0.1-rs4emkdxvcklcpznszgidjjdjc24vnpp

1_Closed_Shell/19_formic_acid/CCSD_T_aTZ/Disps_CCSD_T_aTZ/DispsInit/1/dimer/dimer.sh

@@ -0,0 +1,28 @@
+#!/bin/sh
+#$ -q gen4.q,gen5.q,gen6.q
+#$ -N Resub
+#$ -S /bin/sh
+#$ -cwd
+
+. /etc/profile.d/modules.sh
+
+# Disable production of core dump files
+ulimit -c 0
+
+echo ""
+echo "***********************************************************************"
+echo " Starting job:"
+echo ""
+echo "    Name:              "$JOB_NAME
+echo "    ID:                "$JOB_ID
+echo "    Hostname:          "$HOSTNAME
+echo "    Working directory: "$SGE_O_WORKDIR
+echo ""
+echo "    Submitted using:   submit -N Resub gen4.q,gen5.q,gen6.q [email protected]+mpi"
+echo "***********************************************************************"
+
+vulcan load [email protected]+mpi
+
+export NSLOTS=4
+
+molpro -n $NSLOTS --nouse-logfile --no-xml-output -o output.dat input.dat

1_Closed_Shell/19_formic_acid/CCSD_T_aTZ/Disps_CCSD_T_aTZ/DispsInit/1/dimer/input.dat

@@ -0,0 +1,24 @@
+*** Optimization of min3
+memory,1000,m
+gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13
+geomtyp=xyz
+
+
+
+ bohr
+ geometry = {
+C       -3.5006117294     -0.8307739579      0.0000000000
+O       -3.0943451579      1.6226800503      0.0000000000
+O       -1.8853932486     -2.4812283160      0.0000000000
+H       -5.5198529021     -1.2733807205      0.0000000000
+H       -1.2421789416      1.9540294757      0.0000000000
+C        3.5006117294      0.8307739579      0.0000000000
+O        3.0943451579     -1.6226800503      0.0000000000
+O        1.8853932486      2.4812283160      0.0000000000
+H        5.5198529021      1.2733807205      0.0000000000
+H        1.2421789416     -1.9540294757      0.0000000000
+}
+
+basis=aug-cc-pvtz
+{rhf;maxit,200}
+{ccsd(t);maxit,200}

1_Closed_Shell/19_formic_acid/CCSD_T_aTZ/Disps_CCSD_T_aTZ/DispsInit/1/dimer/output.dat

@@ -0,0 +1,19 @@
+*** Optimization of min3
+memory,1000,m
+gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13
+geomtyp=xyz
+
+
+
+ bohr
+ geometry = {
+ H    0.0544220512    2.8480825361    0.0000000000
+ C    0.1864796853    0.7836454600    0.0000000000
+ O    2.1269070039   -0.4041100545    0.0000000000
+ O   -2.1488182975   -0.2338741066    0.0000000000
+ H   -1.9270555876   -2.0535431663    0.0000000000
+}
+
+basis=aug-cc-pvtz
+{rhf;maxit,200}
+{ccsd(t);maxit,200}