[ESPResSo-users] ADRESS-TROUBLE

[Nicola Fortunati]

Hi Espresso USERS,

I have been able to compile ADRESS using this config file /espresso-3.0.1/src/myconfig.h

/* global features */
#define PARTIAL_PERIODIC
#define ELECTROSTATICS
#define EXTERNAL_FORCES
#define CONSTRAINTS
#define MASS
#define EXCLUSIONS
#define COMFORCE
#define COMFIXED
#define NPT

/* potentials */
#define TABULATED
#define LENNARD_JONES
#define LENNARD_JONES_GENERIC
#define MORSE
#define LJCOS
#define LJCOS2
#define BUCKINGHAM
#define SOFT_SPHERE
#define BOND_ANGLE_COSINE

#define MPI_CORE
#define FORCE_CORE

#define ADRESS
#define VIRTUAL_SITES_COM

There is another problem (i think): i used make check to control the compiling and i obtained this:

Making check in src
make[1]: Entering directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/src'
config_files="\
  .././src/myconfig.h \
  .././src/myconfig.h"; \
if test ./src/myconfig.h = myconfig.h; then \
  config_files="$config_files ../src/myconfig-default.h"; \
fi; \
for file in $config_files; do \
  if test -e $file; then \
    myconfig_found=1; \
    if test -e myconfig-final.h; then \
      cmp -s $file myconfig-final.h || cp $file myconfig-final.h; \
    else \
       cp $file myconfig-final.h; \
    fi; \
    break; \
  fi; \
done; \
if test ! $myconfig_found; then \
  echo "ERROR: Couldn't find ./src/myconfig.h anywhere"; \
  exit 1; \
fi
make[1]: Leaving directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/src'
Making check in .
make[1]: Entering directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1'
make[1]: Nessuna operazione da eseguire per «check-am».
make[1]: Leaving directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1'
Making check in scripts
make[1]: Entering directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/scripts'
make[1]: Nessuna operazione da eseguire per «check».
make[1]: Leaving directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/scripts'
Making check in tools
make[1]: Entering directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/tools'
make[1]: Nessuna operazione da eseguire per «check».
make[1]: Leaving directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/tools'
Making check in testsuite
make[1]: Entering directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/testsuite'
Making check in configs
make[2]: Entering directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/testsuite/configs'
make[2]: Nessuna operazione da eseguire per «check».
make[2]: Leaving directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/testsuite/configs'
Making check in .
make[2]: Entering directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/testsuite'
make  check-local
make[3]: Entering directory `/home/nicolafortunati/Scrivania/ADRESS/espresso-3.0.1/testsuite'
if test -n ""; then \
  ./runtest.sh -p "" analysis.tcl comforce.tcl comfixed.tcl command_syntax.tcl constraints.tcl constraints_reflecting.tcl dh.tcl el2d.tcl el2d_die.tcl el2d_nonneutral.tcl fene.tcl gb.tcl harm.tcl intpbc.tcl intppbc.tcl kinetic.tcl layered.tcl lb.tcl lb_gpu.tcl lj.tcl lj-cos.tcl lj-generic.tcl madelung.tcl maggs.tcl mass.tcl mdlc.tcl mmm1d.tcl npt.tcl nsquare.tcl nve_pe.tcl p3m.tcl p3m_magnetostatics.tcl p3m_magnetostatics2.tcl p3m_simple_noncubic.tcl p3m_wall.tcl rotation.tcl tabulated.tcl thermostat.tcl tunable_slip.tcl virtual-sites.tcl; \
else \
  ./runtest.sh analysis.tcl comforce.tcl comfixed.tcl command_syntax.tcl constraints.tcl constraints_reflecting.tcl dh.tcl el2d.tcl el2d_die.tcl el2d_nonneutral.tcl fene.tcl gb.tcl harm.tcl intpbc.tcl intppbc.tcl kinetic.tcl layered.tcl lb.tcl lb_gpu.tcl lj.tcl lj-cos.tcl lj-generic.tcl madelung.tcl maggs.tcl mass.tcl mdlc.tcl mmm1d.tcl npt.tcl nsquare.tcl nve_pe.tcl p3m.tcl p3m_magnetostatics.tcl p3m_magnetostatics2.tcl p3m_simple_noncubic.tcl p3m_wall.tcl rotation.tcl tabulated.tcl thermostat.tcl tunable_slip.tcl virtual-sites.tcl; \
fi
processors=1

**************************************************
**** RUNNING TESTSUITE FOR 1 tasks
**************************************************
** analysis.tcl
Executing: "../Espresso ./analysis.tcl analysis.tcl.err -quiet"

IGNORED: analysis.tcl
**************************************************
** comforce.tcl
Executing: "../Espresso ./comforce.tcl comforce.tcl.err -quiet"
----------------------------------------
- Testcase comforce.tcl running on 01 nodes: -
----------------------------------------
relative energy deviations: 1.0

FAILED: comforce.tcl
FOR ERROR MESSAGES, SEE comforce.tcl.err.
**************************************************
** comfixed.tcl
Executing: "../Espresso ./comfixed.tcl comfixed.tcl.err -quiet"
----------------------------------------
- Testcase comfixed.tcl running on 01 nodes: -
----------------------------------------

SUCCESS: comfixed.tcl
**************************************************
** command_syntax.tcl
Executing: "../Espresso ./command_syntax.tcl command_syntax.tcl.err -quiet"

SUCCESS: command_syntax.tcl
**************************************************
** constraints.tcl
Executing: "../Espresso ./constraints.tcl constraints.tcl.err -quiet"
-------------------------------------------------
- Testcase constraints.tcl running on 01 nodes: -
-------------------------------------------------
Energy Error for  0  0 nonbonded 0.0 : deviation 590.984465477
Energy Error for  2  2 nonbonded 0.0 : deviation 590.984465477
Energy Error for  4  4 nonbonded 0.0 : deviation 590.984465477
maximal energy deviation 590.984465477
maximal force deviation in x 1594.69015505 for particle 34, in y 4271.70080605 for particle 36, in z 2709.54872041 for particle 36
force of particle 34: 0.0 0.0 0.0 != 1594.69015505 282.565456397 1192.77828564
force of particle 36: 0.0 0.0 0.0 != -585.756814855 -4271.70080605 -2709.54872041
force of particle 36: 0.0 0.0 0.0 != -585.756814855 -4271.70080605 -2709.54872041

FAILED: constraints.tcl
FOR ERROR MESSAGES, SEE constraints.tcl.err.
**************************************************
** constraints_reflecting.tcl
Executing: "../Espresso ./constraints_reflecting.tcl constraints_reflecting.tcl.err -quiet"
----------------------------------------
- Testcase constraint_reflecting.tcl running on 01 nodes  -
----------------------------------------
position after the reflection process 5.9999999999998535 9.999999999999831 0.0
The reflection test was passed!
position after the bounce back 5.9999999999998535 -0.9799999999999827 0.0
The bounce back test was passed!

SUCCESS: constraints_reflecting.tcl
**************************************************
** dh.tcl
Executing: "../Espresso ./dh.tcl dh.tcl.err -quiet"
----------------------------------------
- Testcase dh.tcl running on 01 nodes: -
----------------------------------------

FAILED: dh.tcl
FOR ERROR MESSAGES, SEE dh.tcl.err.
**************************************************
** el2d.tcl
Executing: "../Espresso ./el2d.tcl el2d.tcl.err -quiet"
-------------------------------------------
- Testcase el2d.tcl running on 01 nodes: -
-------------------------------------------
MMM2D   node_grid=1 1 1 
FAILED: el2d.tcl
FOR ERROR MESSAGES, SEE el2d.tcl.err.
**************************************************
** el2d_die.tcl
Executing: "../Espresso ./el2d_die.tcl el2d_die.tcl.err -quiet"
-------------------------------------------
- Testcase el2d_die.tcl running on 01 nodes: -
-------------------------------------------
MMM2D   node_grid=1 1 1 
FAILED: el2d_die.tcl
FOR ERROR MESSAGES, SEE el2d_die.tcl.err.
**************************************************
** el2d_nonneutral.tcl
Executing: "../Espresso ./el2d_nonneutral.tcl el2d_nonneutral.tcl.err -quiet"
-------------------------------------------
- Testcase el2d_nonneutral.tcl running on 01 nodes: -
-------------------------------------------
MMM2D   node_grid=1 1 1 
FAILED: el2d_nonneutral.tcl
FOR ERROR MESSAGES, SEE el2d_nonneutral.tcl.err.
**************************************************
** fene.tcl
Executing: "../Espresso ./fene.tcl fene.tcl.err -quiet"
------------------------------------------
- Testcase fene.tcl running on 01 nodes: -
------------------------------------------

FAILED: fene.tcl
FOR ERROR MESSAGES, SEE fene.tcl.err.
**************************************************
** gb.tcl
Executing: "../Espresso ./gb.tcl gb.tcl.err -quiet"

IGNORED: gb.tcl
**************************************************
** harm.tcl
Executing: "../Espresso ./harm.tcl harm.tcl.err -quiet"
------------------------------------------
- Testcase harm.tcl running on 01 nodes: -
------------------------------------------

FAILED: harm.tcl
FOR ERROR MESSAGES, SEE harm.tcl.err.
**************************************************
** intpbc.tcl
Executing: "../Espresso ./intpbc.tcl intpbc.tcl.err -quiet"

IGNORED: intpbc.tcl
**************************************************
** intppbc.tcl
Executing: "../Espresso ./intppbc.tcl intppbc.tcl.err -quiet"

IGNORED: intppbc.tcl
**************************************************
** kinetic.tcl
Executing: "../Espresso ./kinetic.tcl kinetic.tcl.err -quiet"
---------------------------------------------
- Testcase kinetic.tcl running on 01 nodes: -
---------------------------------------------

FAILED: kinetic.tcl
FOR ERROR MESSAGES, SEE kinetic.tcl.err.
**************************************************
** layered.tcl
Executing: "../Espresso ./layered.tcl layered.tcl.err -quiet"
----------------------------------------
- Testcase layered.tcl running on 01 nodes: -
----------------------------------------

FAILED: layered.tcl
FOR ERROR MESSAGES, SEE layered.tcl.err.
**************************************************
** lb.tcl
Executing: "../Espresso ./lb.tcl lb.tcl.err -quiet"

IGNORED: lb.tcl
**************************************************
** lb_gpu.tcl
Executing: "../Espresso ./lb_gpu.tcl lb_gpu.tcl.err -quiet"

IGNORED: lb_gpu.tcl
**************************************************
** lj.tcl
Executing: "../Espresso ./lj.tcl lj.tcl.err -quiet"
----------------------------------------
- Testcase lj.tcl running on 01 nodes: -
----------------------------------------
relative energy deviations: 1.0

FAILED: lj.tcl
FOR ERROR MESSAGES, SEE lj.tcl.err.
**************************************************
** lj-cos.tcl
Executing: "../Espresso ./lj-cos.tcl lj-cos.tcl.err -quiet"
--------------------------------------------
- Testcase lj-cos.tcl running on 01 nodes: -
--------------------------------------------
relative energy deviations: 1.0

FAILED: lj-cos.tcl
FOR ERROR MESSAGES, SEE lj-cos.tcl.err.
**************************************************
** lj-generic.tcl
Executing: "../Espresso ./lj-generic.tcl lj-generic.tcl.err -quiet"
----------------------------------------
- Testcase lj.tcl running on 01 nodes: -
----------------------------------------
relative energy deviations: 1.0

FAILED: lj-generic.tcl
FOR ERROR MESSAGES, SEE lj-generic.tcl.err.
**************************************************
** madelung.tcl
Executing: "../Espresso ./madelung.tcl madelung.tcl.err -quiet"
----------------------------------------------
- Testcase madelung.tcl running on 01 nodes: -
----------------------------------------------
NaCl crystal with 512 particle (grid 2.0, replic 4)

Energy: { energy -129.513497947 } { kinetic 2.06534472441e-41 } { coulomb -129.513497947 0.0 -129.513497947 }

Exact value of the Madelung constant: 1.747564594633182190636212035544397403481
Madelung constant:                    1.01182420271
relative error:                       -0.421008982548   (<1.0e-6)
Maximal force component:              9.3763471558e-23
Total Pressure:           { pressure -0.0105398354449 } { ideal 3.36156367905e-45 }  { total_nb_intra 0.0 }  { total_nb_inter 0.0 } { coulomb -0.0105398354449 0.0 -0.0105398354449 }
Derived Virial Pressure U/3V:        -0.0105398354449   ( relative error: -0.0 )

SUCCESS: madelung.tcl
**************************************************
** maggs.tcl
Executing: "../Espresso ./maggs.tcl maggs.tcl.err -quiet"
----------------------------------------
- Testcase maggs.tcl running on 01 nodes: -
----------------------------------------

FAILED: maggs.tcl
FOR ERROR MESSAGES, SEE maggs.tcl.err.
**************************************************
** mass.tcl
Executing: "../Espresso ./mass.tcl mass.tcl.err -quiet"
-------------------------------------------
- Testcase mass.tcl running on 01 nodes: -
-------------------------------------------
The momentum is 1.4296119843493216e-11 0.0 0.0.
The total energy is 339187.32467092545.
The kinetic energy is 339187.32467092545.

FAILED: mass.tcl
FOR ERROR MESSAGES, SEE mass.tcl.err.
**************************************************
** mdlc.tcl
Executing: "../Espresso ./mdlc.tcl mdlc.tcl.err -quiet"

IGNORED: mdlc.tcl
**************************************************
** mmm1d.tcl
Executing: "../Espresso ./mmm1d.tcl mmm1d.tcl.err -quiet"
-------------------------------------------
- Testcase mmm1d.tcl running on 01 nodes: -
-------------------------------------------

FAILED: mmm1d.tcl
FOR ERROR MESSAGES, SEE mmm1d.tcl.err.
**************************************************
** npt.tcl
Executing: "../Espresso ./npt.tcl npt.tcl.err -quiet"
----------------------------------------
- Testcase npt.tcl running on 01 nodes: -
----------------------------------------
Running NPT Test for uncharged lj system . .
FAILED: npt.tcl
FOR ERROR MESSAGES, SEE npt.tcl.err.
**************************************************
** nsquare.tcl
Executing: "../Espresso ./nsquare.tcl nsquare.tcl.err -quiet"
----------------------------------------
- Testcase nsquare.tcl running on 01 nodes: -
----------------------------------------

FAILED: nsquare.tcl
FOR ERROR MESSAGES, SEE nsquare.tcl.err.
**************************************************
** nve_pe.tcl
Executing: "../Espresso ./nve_pe.tcl nve_pe.tcl.err -quiet"

IGNORED: nve_pe.tcl
**************************************************
** p3m.tcl
Executing: "../Espresso ./p3m.tcl p3m.tcl.err -quiet"

IGNORED: p3m.tcl
**************************************************
** p3m_magnetostatics.tcl
Executing: "../Espresso ./p3m_magnetostatics.tcl p3m_magnetostatics.tcl.err -quiet"

IGNORED: p3m_magnetostatics.tcl
**************************************************
** p3m_magnetostatics2.tcl
Executing: "../Espresso ./p3m_magnetostatics2.tcl p3m_magnetostatics2.tcl.err -quiet"

IGNORED: p3m_magnetostatics2.tcl
**************************************************
** p3m_simple_noncubic.tcl
Executing: "../Espresso ./p3m_simple_noncubic.tcl p3m_simple_noncubic.tcl.err -quiet"
---------------------------------------------------------------
- Testcase p3m_simple_noncubic.tcl running on 01 nodes
---------------------------------------------------------------
0.22911285486095248 1.2580133332620869e-17 7.653789711389858e-18
0.22911492283099122 5.496396794733155e-18 1.9587636905255695e-18
OK

SUCCESS: p3m_simple_noncubic.tcl
**************************************************
** p3m_wall.tcl
Executing: "../Espresso ./p3m_wall.tcl p3m_wall.tcl.err -quiet"

IGNORED: p3m_wall.tcl
**************************************************
** rotation.tcl
Executing: "../Espresso ./rotation.tcl rotation.tcl.err -quiet"

IGNORED: rotation.tcl
**************************************************
** tabulated.tcl
Executing: "../Espresso ./tabulated.tcl tabulated.tcl.err -quiet"
----------------------------------------
- Testcase tabulated.tcl running on 01 nodes: -
----------------------------------------
relative energy deviations: 1.0

FAILED: tabulated.tcl
FOR ERROR MESSAGES, SEE tabulated.tcl.err.
**************************************************
** thermostat.tcl
Executing: "../Espresso ./thermostat.tcl thermostat.tcl.err -quiet"
------------------------------------------------
- Testcase thermostat.tcl running on 01 nodes: -
------------------------------------------------
no rotation found, 3 degrees of freedom
thermostat temperature:          1.0
measured temperature:            1.0109660023364353
relative temperature deviations: 0.010847053522167768

SUCCESS: thermostat.tcl
**************************************************
** tunable_slip.tcl
Executing: "../Espresso ./tunable_slip.tcl tunable_slip.tcl.err -quiet"

IGNORED: tunable_slip.tcl
**************************************************
** virtual-sites.tcl
Executing: "../Espresso ./virtual-sites.tcl virtual-sites.tcl.err -quiet"

IGNORED: virtual-sites.tcl
**************************************************
Some test cases failed with 1 tasks, interrupting test suite.

************************************
************************************
************ SUMMARY ***************
************************************
************************************
1 TASKS
IGNORED TESTS:
  analysis.tcl
  gb.tcl
  intpbc.tcl
  intppbc.tcl
  lb.tcl
  lb_gpu.tcl
  mdlc.tcl
  nve_pe.tcl
  p3m.tcl
  p3m_magnetostatics.tcl
  p3m_magnetostatics2.tcl
  p3m_wall.tcl
  rotation.tcl
  tunable_slip.tcl
  virtual-sites.tcl
SUCEEDED TESTS:
  comfixed.tcl
  command_syntax.tcl
  constraints_reflecting.tcl
  madelung.tcl
  p3m_simple_noncubic.tcl
  thermostat.tcl
FAILED TESTS:
  comforce.tcl
  constraints.tcl
  dh.tcl
  el2d.tcl
  el2d_die.tcl
  el2d_nonneutral.tcl
  fene.tcl
  harm.tcl
  kinetic.tcl
  layered.tcl
  lj.tcl
  lj-cos.tcl
  lj-generic.tcl
  maggs.tcl
  mass.tcl
  mmm1d.tcl
  npt.tcl
  nsquare.tcl
  tabulated.tcl

**************************************************
** Not all test cases were successful!
** Have a look at the files testsuite/*.err for error
** messages of the failed testcases.
**************************************************