Task 38680843

Name test_539-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND8757_0
Workunit 31622542
Created 27 Oct 2026, 1:53:25 UTC
Sent 27 Oct 2026, 1:53:28 UTC
Report deadline 1 Nov 2026, 1:53:28 UTC
Received 27 Oct 2026, 3:46:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590389
Run time 54 min 57 sec
CPU time 41 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,993.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.50 MB
Peak swap size 5.38 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:51:42 (3828): wrapper (7.9.26016): starting
22:51:42 (3828): 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
22:51:44 (3828): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:51:44 (3828): 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\Boinc2\slots\6\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\Boinc2\slots\6\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
23:45:32 (3828): C:/Windows/system32/cmd.exe exited; CPU time 2473.890625
23:45:32 (3828): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 39563907 bytes.
Dumping objects ->
{3835332} normal block at 0x000002DAFF8AABC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000002DAFF8AA4C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000002DAFF8A9F80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000002DAFF8AA060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002DAFF8AA370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000002DAFF94BD30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002DAFF9AD580, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835243} normal block at 0x000002DAFF266E00, 8 bytes long.
 Data: <  #&#255;&#218;   > 00 00 23 FF DA 02 00 00 
{3834581} normal block at 0x000002DAFF9AD6E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002DAFF267030, 8 bytes long.
 Data: < .&#146;&#255;&#218;   > 20 2E 92 FF DA 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002DAFF2702C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DAFF25AB40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002DAFF271170, 16 bytes long.
 Data: <&#200;7'&#255;&#218;           > C8 37 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DAFF271C60, 16 bytes long.
 Data: <&#160;7'&#255;&#218;           > A0 37 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DAFF26C8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002DAFF271BC0, 16 bytes long.
 Data: <x7'&#255;&#218;           > 78 37 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DAFF271F30, 16 bytes long.
 Data: <P7'&#255;&#218;           > 50 37 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DAFF2712B0, 16 bytes long.
 Data: <(7'&#255;&#218;           > 28 37 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DAFF271A30, 16 bytes long.
 Data: < 7'&#255;&#218;           > 00 37 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DAFF26B310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002DAFF271EE0, 16 bytes long.
 Data: <&#248;&#197;&&#255;&#218;           > F8 C5 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DAFF26D1A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002DAFF271990, 16 bytes long.
 Data: <&#208;&#197;&&#255;&#218;           > D0 C5 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DAFF271440, 16 bytes long.
 Data: <&#168;&#197;&&#255;&#218;           > A8 C5 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DAFF2719E0, 16 bytes long.
 Data: < &#197;&&#255;&#218;           > 80 C5 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DAFF271B70, 16 bytes long.
 Data: <X&#197;&&#255;&#218;           > 58 C5 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DAFF271B20, 16 bytes long.
 Data: <0&#197;&&#255;&#218;           > 30 C5 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DAFF271D00, 16 bytes long.
 Data: < &#197;&&#255;&#218;           > 08 C5 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DAFF26CF60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002DAFF271C10, 16 bytes long.
 Data: <&#224;&#196;&&#255;&#218;           > E0 C4 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DAFF26C4E0, 320 bytes long.
 Data: <  '&#255;&#218;   `&#207;&&#255;&#218;   > 10 1C 27 FF DA 02 00 00 60 CF 26 FF DA 02 00 00 
{270} normal block at 0x000002DAFF2718F0, 16 bytes long.
 Data: <&#224;6'&#255;&#218;           > E0 36 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DAFF271710, 16 bytes long.
 Data: <&#184;6'&#255;&#218;           > B8 36 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DAFF26C840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002DAFF271120, 16 bytes long.
 Data: < 6'&#255;&#218;           > 90 36 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DAFF26D4A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002DAFF271670, 16 bytes long.
 Data: <&#216;5'&#255;&#218;           > D8 35 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DAFF2715D0, 16 bytes long.
 Data: <&#176;5'&#255;&#218;           > B0 35 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DAFF2718A0, 16 bytes long.
 Data: < 5'&#255;&#218;           > 88 35 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DAFF271E40, 16 bytes long.
 Data: <`5'&#255;&#218;           > 60 35 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DAFF271580, 16 bytes long.
 Data: <85'&#255;&#218;           > 38 35 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DAFF271AD0, 16 bytes long.
 Data: < 5'&#255;&#218;           > 10 35 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002DAFF271F80, 16 bytes long.
 Data: <P&#184;&&#255;&#218;           > 50 B8 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002DAFF26B850, 40 bytes long.
 Data: <  '&#255;&#218;   0&#189;&#148;&#255;&#218;   > 80 1F 27 FF DA 02 00 00 30 BD 94 FF DA 02 00 00 
{256} normal block at 0x000002DAFF271530, 16 bytes long.
 Data: <&#240;4'&#255;&#218;           > F0 34 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002DAFF2714E0, 16 bytes long.
 Data: <&#200;4'&#255;&#218;           > C8 34 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002DAFF26D6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002DAFF271DF0, 16 bytes long.
 Data: <&#160;4'&#255;&#218;           > A0 34 27 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002DAFF2734A0, 992 bytes long.
 Data: <&#240; '&#255;&#218;   &#224;&#214;&&#255;&#218;   > F0 1D 27 FF DA 02 00 00 E0 D6 26 FF DA 02 00 00 
{88} normal block at 0x000002DAFF26C7E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002DAFF2668B0, 16 bytes long.
 Data: <&#208;&#180;&&#255;&#218;           > D0 B4 26 FF DA 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002DAFF26B4D0, 40 bytes long.
 Data: <&#176;h&&#255;&#218;   &#224;&#199;&&#255;&#218;   > B0 68 26 FF DA 02 00 00 E0 C7 26 FF DA 02 00 00 
{65} normal block at 0x000002DAFF2667C0, 16 bytes long.
 Data: < &#234;&#246; &#246;           > 80 EA F6 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DAFF2664F0, 16 bytes long.
 Data: <@&#233;&#246; &#246;           > 40 E9 F6 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DAFF2673F0, 16 bytes long.
 Data: <&#248;W&#243; &#246;           > F8 57 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DAFF266E50, 16 bytes long.
 Data: <&#216;W&#243; &#246;           > D8 57 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002DAFF2666D0, 16 bytes long.
 Data: <P &#243; &#246;           > 50 04 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002DAFF266AE0, 16 bytes long.
 Data: <0 &#243; &#246;           > 30 04 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002DAFF266950, 16 bytes long.
 Data: <&#224; &#243; &#246;           > E0 02 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002DAFF266D60, 16 bytes long.
 Data: <  &#243; &#246;           > 10 04 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002DAFF267350, 16 bytes long.
 Data: <p &#243; &#246;           > 70 04 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002DAFF266CC0, 16 bytes long.
 Data: < &#192;&#241; &#246;           > 18 C0 F1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra