benchmarks: Add MQAE_single_node.inp (Holly Judge)

benchmarks/QMMM_MQAE/MQAE_single_node.inp

@@ -0,0 +1,129 @@
+&GLOBAL
+  PROJECT MQAE_single_node
+  RUN_TYPE MD
+  PRINT_LEVEL LOW
+&END GLOBAL
+
+&FORCE_EVAL
+  METHOD QMMM
+
+  &DFT
+    CHARGE 1
+    MULTIPLICITY 1
+    BASIS_SET_FILE_NAME  BASIS_MOLOPT
+    POTENTIAL_FILE_NAME  POTENTIAL
+
+    &MGRID
+      CUTOFF 300
+      COMMENSURATE
+    &END MGRID
+    &SCF                        ! Parameters controlling the convergence of the scf. This section should not be changed.
+      SCF_GUESS RESTART
+      EPS_SCF 1.0E-5
+      MAX_SCF 100
+      &OT  T
+        MINIMIZER  DIIS
+        STEPSIZE     1.4999999999999999E-01
+        PRECONDITIONER  FULL_ALL
+      &END OT
+    &END SCF
+    &XC                        ! Parameters needed to compute the electronic exchange potential
+      &XC_FUNCTIONAL BLYP
+      &END XC_FUNCTIONAL
+    &END XC
+    &QS
+     METHOD GPW
+     EPS_DEFAULT 1.0E-10
+    &END QS
+  &END DFT
+
+  &QMMM        ! This defines the QS cell in the QMMM calc
+    &CELL
+      ABC 13.79565 17.3825 10.76061
+      PERIODIC XYZ
+    &END CELL
+    ECOUPL GAUSS
+    USE_GEEP_LIB 15
+    &PERIODIC # apply periodic potential
+      #turn on/off coupling/recoupling of the QM multipole
+      &MULTIPOLE ON
+      &END
+    &END PERIODIC
+    &QM_KIND O
+      MM_INDEX 1 3 28
+    &END QM_KIND
+     &QM_KIND N
+      MM_INDEX 14
+    &END QM_KIND
+    &QM_KIND C
+      MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
+    &END QM_KIND
+    &QM_KIND H
+      MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
+   &END QM_KIND
+ &END QMMM
+ &MM
+    &FORCEFIELD
+      PARMTYPE AMBER
+      PARM_FILE_NAME MQAE.prmtop
+      EI_SCALE14 1.0
+      VDW_SCALE14 1.0
+      &SPLINE
+        EMAX_SPLINE 1.0E8
+        RCUT_NB [angstrom] 12
+      &END SPLINE
+    &END FORCEFIELD
+    &POISSON
+      &EWALD
+        EWALD_TYPE SPME
+        ALPHA .40
+        GMAX 80
+      &END EWALD
+    &END POISSON
+  &END MM
+
+
+  &SUBSYS
+    &CELL
+      ABC 41.751 41.751 41.751
+      PERIODIC XYZ
+      ALPHA_BETA_GAMMA 90 90 90
+    &END CELL
+    &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
+      CONN_FILE_FORMAT AMBER
+      CONN_FILE_NAME MQAE.prmtop
+      COORD_FILE_FORMAT PDB
+      COORD_FILE_NAME MQAE.pdb
+    &END TOPOLOGY
+    &KIND H
+      ELEMENT H
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q1
+    &END KIND
+    &KIND C
+      ELEMENT C
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q4
+    &END KIND
+   &KIND O
+      ELEMENT O
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q6
+    &END KIND
+   &KIND N
+      ELEMENT N
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-BLYP-q5
+    &END KIND
+ &END SUBSYS
+
+&END FORCE_EVAL
+
+&MOTION
+   &MD
+      ENSEMBLE NVE
+      STEPS 5
+      TEMPERATURE 300
+      TIMESTEP 1
+   &END MD
+&END MOTION

tools/docker/scripts/test_performance.sh

@@ -56,6 +56,7 @@ BENCHMARKS=(
   "QS_single_node/GW_PBE_4benzene.inp"
   "QS_single_node/bench_dftb.inp"
   "QS_single_node/dbcsr.inp"
+  "QMMM_MQAE/MQAE_single_node.inp"
 )
 
 if [[ "${ARCH}" == "local" ]]; then