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From: | Nicola Fortunati |
Subject: | [ESPResSo-users] ADRESS-TROUBLE |
Date: | Tue, 27 Sep 2011 15:39:18 +0200 |
User-agent: | Mozilla/5.0 (X11; U; Linux x86_64; en-US; rv:1.9.2.22) Gecko/20110906 Fedora/3.1.14-1.fc14 Thunderbird/3.1.14 |
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. ************************************************** |
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