Task 38645719

Name test_345-GPUGRID_TEST_ATM_500_20261023-0-1-RND1820_0
Workunit 31590682
Created 23 Oct 2026, 16:11:51 UTC
Sent 23 Oct 2026, 16:20:13 UTC
Report deadline 28 Oct 2026, 16:20:13 UTC
Received 23 Oct 2026, 16:52:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641223
Run time 17 min 21 sec
CPU time 17 min 20 sec
Validate state Valid
Credit 1,000.00
Device peak FLOPS 40,554.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.70 MB
Peak swap size 6.95 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
09:33:57 (49452): wrapper (7.9.26016): starting
09:33:57 (49452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
09:34:00 (49452): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:34:00 (49452): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:51:51 (49452): C:/Windows/system32/cmd.exe exited; CPU time 1040.140625
09:51:51 (49452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 30889113 bytes.
Dumping objects ->
{3836262} normal block at 0x0000021A94D0E5F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836251} normal block at 0x0000021A94D0E190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836240} normal block at 0x0000021A94D0E970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836229} normal block at 0x0000021A94D0E510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836218} normal block at 0x0000021A94D0DFD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836187} normal block at 0x0000021A96AADBB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3836174} normal block at 0x0000021A94CE0E10, 8 bytes long.
 Data: <  }&#150;    > 00 00 7D 96 1A 02 00 00 
{3833971} normal block at 0x0000021A94CE11D0, 8 bytes long.
 Data: <0&#151;&#176;&#150;    > 30 97 B0 96 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000021A94CDCF30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021A94CD70C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000021A94CEB020, 16 bytes long.
 Data: < &#190;&#206;&#148;            > 08 BE CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021A94CEB700, 16 bytes long.
 Data: <&#224;&#189;&#206;&#148;            > E0 BD CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021A94CE50B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000021A94CEADF0, 16 bytes long.
 Data: <&#184;&#189;&#206;&#148;            > B8 BD CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021A94CEB340, 16 bytes long.
 Data: < &#189;&#206;&#148;            > 90 BD CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021A94CEB070, 16 bytes long.
 Data: <h&#189;&#206;&#148;            > 68 BD CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021A94CEB2F0, 16 bytes long.
 Data: <@&#189;&#206;&#148;            > 40 BD CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021A94CE5C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000021A94CEB570, 16 bytes long.
 Data: <&#184;c&#205;&#148;            > B8 63 CD 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021A94CE46F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000021A94CEAFD0, 16 bytes long.
 Data: < c&#205;&#148;            > 90 63 CD 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021A94CEAF30, 16 bytes long.
 Data: <hc&#205;&#148;            > 68 63 CD 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021A94CEB4D0, 16 bytes long.
 Data: <@c&#205;&#148;            > 40 63 CD 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021A94CEAC60, 16 bytes long.
 Data: < c&#205;&#148;            > 18 63 CD 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021A94CEBA70, 16 bytes long.
 Data: <&#240;b&#205;&#148;            > F0 62 CD 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021A94CEB2A0, 16 bytes long.
 Data: <&#200;b&#205;&#148;            > C8 62 CD 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021A94CE5350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000021A94CEB890, 16 bytes long.
 Data: <&#160;b&#205;&#148;            > A0 62 CD 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021A94CD62A0, 320 bytes long.
 Data: < &#184;&#206;&#148;    PS&#206;&#148;    > 90 B8 CE 94 1A 02 00 00 50 53 CE 94 1A 02 00 00 
{281} normal block at 0x0000021A94CEAE90, 16 bytes long.
 Data: < &#189;&#206;&#148;            > 20 BD CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021A94CEB7F0, 16 bytes long.
 Data: <&#248;&#188;&#206;&#148;            > F8 BC CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021A94CE4FF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000021A94CEB200, 16 bytes long.
 Data: <&#208;&#188;&#206;&#148;            > D0 BC CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021A94CE4C90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000021A94CEAD00, 16 bytes long.
 Data: < &#188;&#206;&#148;            > 18 BC CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A94CEB1B0, 16 bytes long.
 Data: <&#240;&#187;&#206;&#148;            > F0 BB CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021A94CEB520, 16 bytes long.
 Data: <&#200;&#187;&#206;&#148;            > C8 BB CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021A94CEAEE0, 16 bytes long.
 Data: <&#160;&#187;&#206;&#148;            > A0 BB CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021A94CEB6B0, 16 bytes long.
 Data: <x&#187;&#206;&#148;            > 78 BB CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021A94CEAE40, 16 bytes long.
 Data: <P&#187;&#206;&#148;            > 50 BB CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021A94CEB610, 16 bytes long.
 Data: <&#224;Y&#206;&#148;            > E0 59 CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021A94CE59E0, 40 bytes long.
 Data: < &#182;&#206;&#148;    &#176;&#219;&#170;&#150;    > 10 B6 CE 94 1A 02 00 00 B0 DB AA 96 1A 02 00 00 
{267} normal block at 0x0000021A94CEB5C0, 16 bytes long.
 Data: <0&#187;&#206;&#148;            > 30 BB CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021A94CEB660, 16 bytes long.
 Data: < &#187;&#206;&#148;            > 08 BB CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021A94CE4F90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000021A94CEB160, 16 bytes long.
 Data: <&#224;&#186;&#206;&#148;            > E0 BA CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021A94CEBAE0, 992 bytes long.
 Data: <`&#177;&#206;&#148;     O&#206;&#148;    > 60 B1 CE 94 1A 02 00 00 90 4F CE 94 1A 02 00 00 
{99} normal block at 0x0000021A94CE4690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000021A94CE1130, 16 bytes long.
 Data: < U&#206;&#148;            > 80 55 CE 94 1A 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000021A94CE5580, 40 bytes long.
 Data: <0 &#206;&#148;     F&#206;&#148;    > 30 11 CE 94 1A 02 00 00 90 46 CE 94 1A 02 00 00 
{76} normal block at 0x0000021A94CE09B0, 16 bytes long.
 Data: < &#234;&#168; &#246;           > 80 EA A8 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021A94CE10E0, 16 bytes long.
 Data: <@&#233;&#168; &#246;           > 40 E9 A8 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021A94CE0870, 16 bytes long.
 Data: <&#248;W&#165; &#246;           > F8 57 A5 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021A94CE0AF0, 16 bytes long.
 Data: <&#216;W&#165; &#246;           > D8 57 A5 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021A94CE1040, 16 bytes long.
 Data: <P &#165; &#246;           > 50 04 A5 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021A94CE0DC0, 16 bytes long.
 Data: <0 &#165; &#246;           > 30 04 A5 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021A94CE0FF0, 16 bytes long.
 Data: <&#224; &#165; &#246;           > E0 02 A5 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021A94CE1090, 16 bytes long.
 Data: <  &#165; &#246;           > 10 04 A5 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021A94CE0D70, 16 bytes long.
 Data: <p &#165; &#246;           > 70 04 A5 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021A94CE0B40, 16 bytes long.
 Data: < &#192;&#163; &#246;           > 18 C0 A3 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra