Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct

GITHUB.md

@@ -2,20 +2,23 @@ GitHub Branches
 ===============
 
 master:
-  The current up-to-date working branch, that users download It should
+  The current up-to-date working branch, that users download. It should
-  only contain the latest release and bug fixes.
+  only contain the latest stable release and bug fixes.
 
-develop-lcpq:
+dev:
-  Toulouse development branch  
-
-develop-lct:
-  Paris development branch  
-
-develop:
   It is a fork of the *master* branch with new developments that will be
   merged in the *master* branch for the next release. Other development
   branches should be merged on this one.
 
+bugfix:
+  A fork of the *master* on which the bug fixes are made.
+
+dev-lcpq:
+  Toulouse development branch  
+
+dev-lct:
+  Paris development branch  
+
 gh-pages:
   This is an independent branch, containing only the web site of QP2.
 

INSTALL.rst

@@ -328,7 +328,7 @@ OCaml
      echo ${QP_ROOT}/bin
      ${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
 
-  You the :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
+  The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
   directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
   use it as an answer to where :command:`opam` should be installed.
   
@@ -337,7 +337,14 @@ OCaml
 
   .. code:: bash
 
-      opam init --disable-sandboxing --comp=4.07.0
+      opam init --comp=4.07.1
+      eval `${QP_ROOT}/bin/opam env`
+
+  If the installation fails because of bwrap, you can initialize opam using:
+
+  .. code:: bash
+
+      opam init --disable-sandboxing --comp=4.07.1
       eval `${QP_ROOT}/bin/opam env`
 
 * Install the required external OCaml libraries

README.md

@@ -5,7 +5,7 @@
 
 [*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\
 Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\
-J. Chem. Theory Comput., 15:6, 3591--3609, (2019)\
+[J. Chem. Theory Comput. 2019, 15, 6, 3591-3609](https://doi.org/10.1021/acs.jctc.9b00176)\
 https://arxiv.org/abs/1902.08154
 
 ```

REPLACE

@@ -834,3 +834,4 @@ qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
 qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
 qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
 qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
+qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion

config/gfortran.cfg

@@ -35,7 +35,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -march=native
+FCFLAGS : -Ofast -msse4.2
 
 # Profiling flags
 #################

configure

@@ -292,6 +292,9 @@ EOF
                 # Special commands for Travis CI
                 chmod +x "${QP_ROOT}"/external/opam_installer.sh
                 rm --force ${QP_ROOT}/bin/opam
+                if [[ -n ${NO_CACHE} ]] ; then
+                        rm -rf ${HOME}/.opam
+                fi
                 export OPAMROOT=${HOME}/.opam
                 cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup 
 ${QP_ROOT}/bin
@@ -301,25 +304,33 @@ ${QP_ROOT}/bin
 EOF
 
                 rm ${QP_ROOT}/external/opam_installer.sh
-                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
+#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
+#
+#                opam switch create ocaml-base-compiler.4.07.1
+                opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
 
-                ${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
+                eval $(opam env)
-
-                eval $(${QP_ROOT}/bin/opam env)
                 opam install -y ${OCAML_PACKAGES}  || exit 1
+
             else
                 # Conventional commands
                 execute << EOF
-                  chmod +x "\${QP_ROOT}"/external/opam_installer.sh
+                  chmod +x "${QP_ROOT}"/external/opam_installer.sh
-                  "\${QP_ROOT}"/external/opam_installer.sh --no-backup 
+                  "${QP_ROOT}"/external/opam_installer.sh --no-backup 
-                  rm --force \${QP_ROOT}/bin/opam
+EOF
-                  export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam}
+                execute << EOF
-                  echo \${QP_ROOT}/bin \
+                  rm --force ${QP_ROOT}/bin/opam
-                  | sh \${QP_ROOT}/external/opam_installer.sh 
+                  export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
-                  rm \${QP_ROOT}/external/opam_installer.sh
+                  echo ${QP_ROOT}/bin \
-                  source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
+                  | sh ${QP_ROOT}/external/opam_installer.sh 
-                  \${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
+EOF
-                  eval \$(\${QP_ROOT}/bin/opam env)
+                rm ${QP_ROOT}/external/opam_installer.sh
+#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
+#                opam switch create ocaml-base-compiler.4.07.1     || exit 1
+
+                opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
+                eval $(opam env)
+                execute << EOF
                   opam install -y \${OCAML_PACKAGES}  || exit 1
 EOF
             fi

docs/source/research.bib

@@ -1,22 +1,36 @@
 %%% ARXIV TO BE UPDATED %%%
-@article{Dash2019May,
+@article{Giner2019Jul,
-        author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
+        author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
-        title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}},
+        title = {{Chemically Accurate Excitation Energies With Small Basis Sets}},
         journal = {arXiv},
         year = {2019},
-        month = {May},
+        month = {Jul},
-        eprint = {1905.06737},
+        eprint = {1907.01245},
-        url = {https://arxiv.org/abs/1905.06737}
+        url = {https://arxiv.org/abs/1907.01245}
 }
 
-@article{Burton2019May,
+
-        author = {Burton, Hugh G. A. and Thom, Alex J. W.},
+@article{Burton_2019,
-        title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
+        doi = {10.1021/acs.jctc.9b00441},
-        journal = {arXiv},
+        url = {https://doi.org/10.1021%2Facs.jctc.9b00441},
-        year = {2019},
+        year = 2019,
-        month = {May},
+        month = {aug},
-        eprint = {1905.02626},
+        publisher = {American Chemical Society ({ACS})},
-        url = {https://arxiv.org/abs/1905.02626}
+        author = {Hugh G. A. Burton and Alex J.W. Thom},
+        title = {A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction},
+        journal = {Journal of Chemical Theory and Computation}
+}
+
+
+@article{Dash_2019,
+        doi = {10.1021/acs.jctc.9b00476},
+        url = {https://doi.org/10.1021%2Facs.jctc.9b00476},
+        year = 2019,
+        month = {aug},
+        publisher = {American Chemical Society ({ACS})},
+        author = {Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi},
+        title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries},
+        journal = {Journal of Chemical Theory and Computation}
 }
 
 
@@ -36,6 +50,20 @@
         journal = {The Journal of Chemical Physics}
 }
 
+@article{Caffarel_2019,
+        doi = {10.1063/1.5114703},
+        url = {https://doi.org/10.1063%2F1.5114703},
+        year = 2019,
+        month = {aug},
+        publisher = {{AIP} Publishing},
+        volume = {151},
+        number = {6},
+        pages = {064101},
+        author = {Michel Caffarel},
+        title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals},
+        journal = {The Journal of Chemical Physics}
+}
+
 @article{Loos_2019,
         doi = {10.1021/acs.jpclett.9b01176},
         url = {https://doi.org/10.1021%2Facs.jpclett.9b01176},

ocaml/Determinant.ml

@@ -3,7 +3,8 @@ open Sexplib.Std
 
 type t = int64 array [@@deriving sexp]
 
-let to_int64_array (x:t) = (x:int64 array)
+external to_int64_array : t -> int64 array = "%identity"
+external of_int64_array_no_check : int64 array -> t = "%identity"
 
 
 let to_alpha_beta x =
@@ -61,7 +62,6 @@ let of_int64_array ~n_int ~alpha ~beta x =
      end;
    x
 
-let of_int64_array_no_check x = x
 
 let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
   let ba, bb =

ocaml/Input_determinants_by_hand.ml

@@ -196,8 +196,9 @@ end = struct
 
   let write_psi_coef ~n_det ~n_states c =
     let n_det = Det_number.to_int n_det
-    and c = Array.to_list c
+    and c =
-            |> List.map Det_coef.to_float
+      Array.map Det_coef.to_float c
+      |> Array.to_list
     and n_states =
       States_number.to_int n_states
     in
@@ -239,12 +240,11 @@ end = struct
     assert (n_int = dim.(0));
     assert (dim.(1) = 2);
     assert (dim.(2) = (Det_number.to_int (read_n_det ())));
-    List.init dim.(2) (fun i ->
+    Array.init dim.(2) (fun i ->
       Array.sub data (2*n_int*i) (2*n_int) )
-    |> List.map (Determinant.of_int64_array
+    |> Array.map (Determinant.of_int64_array
       ~n_int:(N_int_number.of_int n_int)
       ~alpha:n_alpha ~beta:n_beta )
-    |> Array.of_list
   ;;
 
   let write_psi_det ~n_int ~n_det d =
@@ -363,7 +363,7 @@ Determinants ::
 "
      (b.expected_s2   |> Positive_float.to_string)
      (b.n_det         |> Det_number.to_string)
-     (b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat "\t")
+     (b.state_average_weight |> Array.map Positive_float.to_string |> Array.to_list |> String.concat "\t")
      det_text
      |> Rst_string.of_string
   ;;
@@ -387,10 +387,10 @@ psi_det                = %s
      (b.n_states      |> States_number.to_string)
      (b.expected_s2   |> Positive_float.to_string)
      (b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
-     (b.psi_coef  |> Array.to_list |> List.map Det_coef.to_string
+     (b.psi_coef  |> Array.map Det_coef.to_string |> Array.to_list
       |> String.concat ", ")
-     (b.psi_det   |> Array.to_list |> List.map (Determinant.to_string
+     (b.psi_det   |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list
-       ~mo_num) |> String.concat "\n\n")
+      |> String.concat "\n\n")
   ;;
 
   let of_rst r =

src/ao_one_e_ints/README.rst

@@ -6,9 +6,8 @@ All the one-electron integrals in the |AO| basis are here.
 
 The most important providers for usual quantum-chemistry calculation are:
 
-* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`)
+* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis 
-* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`)
+* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis
-* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`)
+* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis
 
 
-Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.

src/cipsi/run_pt2_slave.irp.f

@@ -148,7 +148,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
   integer, external :: disconnect_from_taskserver
   do i=1,300
     if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
-    call sleep(1)
+    call usleep(500)
     print *,  'Retry disconnect...'
   end do
 

src/cipsi/run_selection_slave.irp.f

@@ -73,7 +73,7 @@ subroutine run_selection_slave(thread,iproc,energy)
     if(done .or. ctask == size(task_id)) then
       do i=1, ctask
          if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
-           call sleep(1)
+           call usleep(100)
           if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
             ctask = 0
             done = .true.
@@ -84,6 +84,7 @@ subroutine run_selection_slave(thread,iproc,energy)
       if(ctask > 0) then
         call sort_selection_buffer(buf)
 !        call merge_selection_buffers(buf,buf2)
+print *, task_id(1), pt2(1), buf%cur, ctask
         call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
 !        buf%mini = buf2%mini
         pt2(:) = 0d0
@@ -131,23 +132,24 @@ subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_
     print *,  'f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)'
   endif
 
+
+  rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
+  if(rc /= 8*N_states) then
+    print *,  'f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)'
+  endif
+
+  rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)
+  if(rc /= 8*N_states) then
+    print *,  'f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)'
+  endif
+
+  rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)
+  if(rc /= 8*N_states) then
+    print *,  'f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)'
+  endif
+
   if (b%cur > 0) then
 
-      rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
-      if(rc /= 8*N_states) then
-        print *,  'f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)'
-      endif
-
-      rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)
-      if(rc /= 8*N_states) then
-        print *,  'f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)'
-      endif
-
-      rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)
-      if(rc /= 8*N_states) then
-        print *,  'f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)'
-      endif
-
       rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
       if(rc /= 8*b%cur) then
         print *,  'f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)'
@@ -202,22 +204,26 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det
     print *,  'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
   endif
 
+  pt2(:) = 0.d0
+  variance(:) = 0.d0
+  norm(:) = 0.d0
+
+  rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
+  if(rc /= 8*N_states) then
+    print *,  'f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)'
+  endif
+
+  rc = f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)
+  if(rc /= 8*N_states) then
+    print *,  'f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)'
+  endif
+
+  rc = f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)
+  if(rc /= 8*N_states) then
+    print *,  'f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)'
+  endif
+
   if (N>0) then
-      rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
-      if(rc /= 8*N_states) then
-        print *,  'f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)'
-      endif
-
-      rc = f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)
-      if(rc /= 8*N_states) then
-        print *,  'f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)'
-      endif
-
-      rc = f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)
-      if(rc /= 8*N_states) then
-        print *,  'f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)'
-      endif
-
       rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
       if(rc /= 8*N) then
         print *,  'f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)'
@@ -227,10 +233,6 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det
       if(rc /= bit_kind*N_int*2*N) then
         print *,  'f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)'
       endif
-  else
-      pt2(:) = 0.d0
-      variance(:) = 0.d0
-      norm(:) = 0.d0
   endif
 
   rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)

src/cipsi/slave_cipsi.irp.f

@@ -63,7 +63,7 @@ subroutine run_slave_main
     if (mpi_master) then
       call wait_for_states(states,zmq_state,size(states))
       if (zmq_state(1:64) == old_state(1:64)) then
-        call sleep(1)
+        call usleep(200)
         cycle
       else
         old_state(1:64) = zmq_state(1:64)

src/ezfio_files/ezfio.irp.f

@@ -39,6 +39,8 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
   write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj'
   call system(command)
 
+  PROVIDE file_lock
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ character*(128), ezfio_work_dir ]

src/fci/pt2.irp.f

@@ -43,8 +43,13 @@ subroutine run
   E_CI_before(:) = psi_energy(:) + nuclear_repulsion
   relative_error=PT2_relative_error
 
-  call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
+  if (do_pt2) then
-     norm,0) ! Stochastic PT2
+    call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
+      norm,0) ! Stochastic PT2
+  else
+    call ZMQ_selection(0, pt2, variance, norm)
+  endif
+
   do k=1,N_states
     rpt2(k) = pt2(k)/(1.d0 + norm(k))
   enddo

src/nuclei/EZFIO.cfg

@@ -21,7 +21,7 @@ type: double precision
 size: (nuclei.nucl_num,3)
 interface: ezfio
 
-[disk_access_nuclear_repulsion]
+[io_nuclear_repulsion]
 doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
 type: Disk_access
 interface: ezfio,provider,ocaml

src/nuclei/nuclei.irp.f

@@ -143,7 +143,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
    END_DOC
 
    PROVIDE mpi_master nucl_coord nucl_charge nucl_num
-   if (disk_access_nuclear_repulsion.EQ.'Read') then
+   if (io_nuclear_repulsion == 'Read') then
      logical                        :: has
 
      if (mpi_master) then
@@ -194,7 +194,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
    call write_time(6)
    call write_double(6,nuclear_repulsion,'Nuclear repulsion energy')
 
-   if (disk_access_nuclear_repulsion.EQ.'Write') then
+   if (io_nuclear_repulsion == 'Write') then
      if (mpi_master) then
        call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
      endif

src/utils/c_funcs.c

@@ -0,0 +1,6 @@
+#include <unistd.h>
+
+void usleep_c(int s)
+{
+  usleep((useconds_t) s);
+}

src/utils/c_functions.f90

@@ -0,0 +1,21 @@
+module c_functions
+  use iso_c_binding
+
+  interface
+    subroutine usleep_c(us) bind (C,name="usleep_c")
+      use iso_c_binding
+      integer(c_int), value :: us
+    end subroutine usleep_c
+  end interface
+
+end module
+
+subroutine usleep(us)
+  use c_functions
+  use iso_c_binding
+  implicit none
+  integer, intent(in) :: us
+  integer(c_int) :: u
+  u = us
+  call usleep_c(u)
+end

src/utils/memory.irp.f

@@ -15,6 +15,7 @@ BEGIN_PROVIDER [ integer, qp_max_mem ]
 END_PROVIDER
 
 subroutine resident_memory(value)
+  use c_functions
   implicit none
   BEGIN_DOC
 ! Returns the current used memory in gigabytes used by the current process.
@@ -25,6 +26,8 @@ subroutine resident_memory(value)
   double precision, intent(out) :: value
 
   call omp_set_lock(file_lock)
+  call usleep(10)
+
   value = 0.d0
   iunit = getUnitAndOpen('/proc/self/status','r')
   do

src/zmq/utils.irp.f

@@ -275,7 +275,6 @@ IRP_ENDIF
     rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_tcp_address)
     if (rc /= 0) then
       icount = icount-1
-!      call sleep(3)
       zmq_socket_pull_tcp_address    = 'tcp://*:'//zmq_port(2+icount*100)//' '
       zmq_socket_push_tcp_address    = trim(qp_run_address)//':'//zmq_port(2+icount*100)//' '
     else
@@ -752,7 +751,8 @@ integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
 
   add_task_to_taskserver = 0
 
-  allocate(character(len=len(task)+10+len(zmq_state)) :: message)
+  sze = len(trim(task)) + len(trim(zmq_state))+11
+  allocate(character(len=sze) :: message)
   message='add_task '//trim(zmq_state)//' '//trim(task)
   sze = len(message)
   rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@@ -768,6 +768,7 @@ integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
     add_task_to_taskserver = -1
     return
   endif
+  deallocate(message)
 
 end