Motion: Simplify NPT_IA ensemble

cp2k · Mar 13, 2022 · ff401dc · ff401dc
1 parent a564af0
commit ff401dc
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Showing 15 changed files with 46 additions and 1,470 deletions.
diff --git a/src/motion/integrator.F b/src/motion/integrator.F
diff --git a/src/motion/integrator_utils.F b/src/motion/integrator_utils.F
diff --git a/src/motion/velocity_verlet_control.F b/src/motion/velocity_verlet_control.F
@@ -19,8 +19,8 @@ MODULE velocity_verlet_control
         nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, npt_f_ensemble, npt_i_ensemble, &
         npt_ia_ensemble, nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
    USE integrator,                      ONLY: &
-        isokin, langevin, nph_uniaxial, nph_uniaxial_damped, npt_f, npt_i, npt_ia, nve, nve_respa, &
-        nvt, nvt_adiabatic, reftraj
+        isokin, langevin, nph_uniaxial, nph_uniaxial_damped, npt_f, npt_i, nve, nve_respa, nvt, &
+        nvt_adiabatic, reftraj
    USE md_environment_types,            ONLY: get_md_env,&
                                               md_environment_type
    USE simpar_types,                    ONLY: simpar_type
@@ -79,10 +79,8 @@ SUBROUTINE velocity_verlet(md_env, globenv)
          CALL nvt_adiabatic(md_env, globenv)
       CASE (isokin_ensemble)
          CALL isokin(md_env)
-      CASE (npt_i_ensemble)
+      CASE (npt_i_ensemble, npt_ia_ensemble, npe_i_ensemble)
          CALL npt_i(md_env, globenv)
-      CASE (npt_ia_ensemble)
-         CALL npt_ia(md_env, globenv)
       CASE (npt_f_ensemble)
          CALL npt_f(md_env, globenv)
       CASE (nph_uniaxial_ensemble)
@@ -95,8 +93,6 @@ SUBROUTINE velocity_verlet(md_env, globenv)
          CALL langevin(md_env)
       CASE (npe_f_ensemble)
          CALL npt_f(md_env, globenv)
-      CASE (npe_i_ensemble)
-         CALL npt_i(md_env, globenv)
       END SELECT
 
       CALL timestop(handle)

diff --git a/tests/Fist/regtest-gal21/TEST_FILES → tests/Fist/regtest-16/TEST_FILES b/tests/Fist/regtest-gal21/TEST_FILES → tests/Fist/regtest-16/TEST_FILES
@@ -3,5 +3,7 @@
 # e.g. 0 means do not compare anything, running is enough
 #      1 compares the last total energy in the file
 #      for details see cp2k/tools/do_regtest
+test_gal19.inp                                  11      8e-12                -2.717713309171477
 test_gal21.inp                                  11      8e-12                -2.729695004946153
+test_npt_ia.inp                                 97      1e-6                  3.350000
 #EOF
diff --git a/tests/Fist/regtest-gal19/coord.inc → tests/Fist/regtest-16/coord-gal19.inc b/tests/Fist/regtest-gal19/coord.inc → tests/Fist/regtest-16/coord-gal19.inc
diff --git a/tests/Fist/regtest-gal21/coord.inc → tests/Fist/regtest-16/coord-gal21.inc b/tests/Fist/regtest-gal21/coord.inc → tests/Fist/regtest-16/coord-gal21.inc
diff --git a/tests/Fist/regtest-npt_ia/coord.inc → tests/Fist/regtest-16/coord-npt_ia.inc b/tests/Fist/regtest-npt_ia/coord.inc → tests/Fist/regtest-16/coord-npt_ia.inc
diff --git a/tests/Fist/regtest-gal19/gcn.inc → tests/Fist/regtest-16/gcn.inc b/tests/Fist/regtest-gal19/gcn.inc → tests/Fist/regtest-16/gcn.inc
diff --git a/tests/Fist/regtest-gal19/test_gal.inp → tests/Fist/regtest-16/test_gal19.inp b/tests/Fist/regtest-gal19/test_gal.inp → tests/Fist/regtest-16/test_gal19.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PROJECT md_gal
+  PROJECT md_gal19
   RUN_TYPE energy
 &END GLOBAL
 
@@ -55,7 +55,7 @@
       PERIODIC  XYZ
     &END CELL
     &COORD
-      @INCLUDE "coord.inc"
+      @INCLUDE "coord-gal19.inc"
     &END COORD
     &TOPOLOGY
      &GENERATE

diff --git a/tests/Fist/regtest-gal21/test_gal21.inp → tests/Fist/regtest-16/test_gal21.inp b/tests/Fist/regtest-gal21/test_gal21.inp → tests/Fist/regtest-16/test_gal21.inp
@@ -55,7 +55,7 @@
       PERIODIC  XYZ
     &END CELL
     &COORD
-      @INCLUDE "coord.inc"
+      @INCLUDE "coord-gal21.inc"
     &END COORD
     &TOPOLOGY
      &GENERATE

diff --git a/tests/Fist/regtest-npt_ia/test_npt_ia.inp → tests/Fist/regtest-16/test_npt_ia.inp b/tests/Fist/regtest-npt_ia/test_npt_ia.inp → tests/Fist/regtest-16/test_npt_ia.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PROJECT test_barostat 
+  PROJECT md_npt_ia
   RUN_TYPE md
   &PRINT DEBUG 
   &END
@@ -97,7 +97,7 @@
       PERIODIC  XYZ
     &END CELL
     &COORD
-      @INCLUDE "coord.inc"
+      @INCLUDE "coord-npt_ia.inc"
     &END COORD
     &TOPOLOGY
      &GENERATE

diff --git a/tests/Fist/regtest-gal19/TEST_FILES b/tests/Fist/regtest-gal19/TEST_FILES