Task 38668971

Name test_119-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND3550_1
Workunit 31611325
Created 25 Oct 2026, 13:16:18 UTC
Sent 25 Oct 2026, 13:16:23 UTC
Report deadline 30 Oct 2026, 13:16:23 UTC
Received 25 Oct 2026, 14:06:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 47 min 40 sec
CPU time 44 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 43,943.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.19 MB
Peak swap size 7.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:18:19 (14856): wrapper (7.9.26016): starting
14:18:19 (14856): 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
14:18:21 (14856): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:18:21 (14856): 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
15:04:55 (14856): C:/Windows/system32/cmd.exe exited; CPU time 2679.328125
15:04:55 (14856): 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: 62197381 bytes.
Dumping objects ->
{3835244} normal block at 0x000001CDBC5A7EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001CDBC5A7E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001CDBC5A7200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x000001CDBC5A7A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001CDBC5A73C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x000001CDBE0F58A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000001CDBE10D630, 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) : {3835155} normal block at 0x000001CDBC578190, 8 bytes long.
 Data: <  &#238;&#189;&#205;   > 00 00 EE BD CD 01 00 00 
{3834549} normal block at 0x000001CDBE10D420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001CDBC5781E0, 8 bytes long.
 Data: <&#208;5 &#190;&#205;   > D0 35 15 BE CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001CDBC582D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CDBC56D5E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001CDBC5846E0, 16 bytes long.
 Data: <&#200;OX&#188;&#205;           > C8 4F 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CDBC584320, 16 bytes long.
 Data: <&#160;OX&#188;&#205;           > A0 4F 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CDBC57CA20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001CDBC583F60, 16 bytes long.
 Data: <xOX&#188;&#205;           > 78 4F 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CDBC583F10, 16 bytes long.
 Data: <POX&#188;&#205;           > 50 4F 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CDBC583EC0, 16 bytes long.
 Data: <(OX&#188;&#205;           > 28 4F 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDBC583DD0, 16 bytes long.
 Data: < OX&#188;&#205;           > 00 4F 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CDBC57E730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001CDBC584B90, 16 bytes long.
 Data: <H&#193;V&#188;&#205;           > 48 C1 56 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CDBC57C7E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001CDBC5842D0, 16 bytes long.
 Data: < &#193;V&#188;&#205;           > 20 C1 56 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CDBC584B40, 16 bytes long.
 Data: <&#248;&#192;V&#188;&#205;           > F8 C0 56 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CDBC5845F0, 16 bytes long.
 Data: <&#208;&#192;V&#188;&#205;           > D0 C0 56 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CDBC583CE0, 16 bytes long.
 Data: <&#168;&#192;V&#188;&#205;           > A8 C0 56 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDBC584AF0, 16 bytes long.
 Data: < &#192;V&#188;&#205;           > 80 C0 56 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDBC584AA0, 16 bytes long.
 Data: <X&#192;V&#188;&#205;           > 58 C0 56 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CDBC57CF60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001CDBC5845A0, 16 bytes long.
 Data: <0&#192;V&#188;&#205;           > 30 C0 56 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CDBC56C030, 320 bytes long.
 Data: <&#160;EX&#188;&#205;   `&#207;W&#188;&#205;   > A0 45 58 BC CD 01 00 00 60 CF 57 BC CD 01 00 00 
{278} normal block at 0x000001CDBC583D80, 16 bytes long.
 Data: <&#224;NX&#188;&#205;           > E0 4E 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CDBC584A50, 16 bytes long.
 Data: <&#184;NX&#188;&#205;           > B8 4E 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CDBC57CBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001CDBC584410, 16 bytes long.
 Data: < NX&#188;&#205;           > 90 4E 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CDBC57CAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001CDBC584690, 16 bytes long.
 Data: <&#216;MX&#188;&#205;           > D8 4D 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CDBC584C30, 16 bytes long.
 Data: <&#176;MX&#188;&#205;           > B0 4D 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CDBC584640, 16 bytes long.
 Data: < MX&#188;&#205;           > 88 4D 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CDBC583E70, 16 bytes long.
 Data: <`MX&#188;&#205;           > 60 4D 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDBC5849B0, 16 bytes long.
 Data: <8MX&#188;&#205;           > 38 4D 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CDBC584370, 16 bytes long.
 Data: < MX&#188;&#205;           > 10 4D 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CDBC584960, 16 bytes long.
 Data: < &#235;W&#188;&#205;           > 90 EB 57 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CDBC57EB90, 40 bytes long.
 Data: <`IX&#188;&#205;   &#160;X &#190;&#205;   > 60 49 58 BC CD 01 00 00 A0 58 0F BE CD 01 00 00 
{264} normal block at 0x000001CDBC584910, 16 bytes long.
 Data: <&#240;LX&#188;&#205;           > F0 4C 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CDBC584BE0, 16 bytes long.
 Data: <&#200;LX&#188;&#205;           > C8 4C 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CDBC57CCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001CDBC584870, 16 bytes long.
 Data: <&#160;LX&#188;&#205;           > A0 4C 58 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CDBC584CA0, 992 bytes long.
 Data: <pHX&#188;&#205;   &#192;&#204;W&#188;&#205;   > 70 48 58 BC CD 01 00 00 C0 CC 57 BC CD 01 00 00 
{96} normal block at 0x000001CDBC57D260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001CDBC578280, 16 bytes long.
 Data: <P&#230;W&#188;&#205;           > 50 E6 57 BC CD 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001CDBC57E650, 40 bytes long.
 Data: < &#130;W&#188;&#205;   `&#210;W&#188;&#205;   > 80 82 57 BC CD 01 00 00 60 D2 57 BC CD 01 00 00 
{73} normal block at 0x000001CDBC577DD0, 16 bytes long.
 Data: < &#234;A&#195;&#246;           > 80 EA 41 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CDBC5780F0, 16 bytes long.
 Data: <@&#233;A&#195;&#246;           > 40 E9 41 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CDBC5779C0, 16 bytes long.
 Data: <&#248;W>&#195;&#246;           > F8 57 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDBC577970, 16 bytes long.
 Data: <&#216;W>&#195;&#246;           > D8 57 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CDBC578500, 16 bytes long.
 Data: <P >&#195;&#246;           > 50 04 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CDBC577920, 16 bytes long.
 Data: <0 >&#195;&#246;           > 30 04 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CDBC577EC0, 16 bytes long.
 Data: <&#224; >&#195;&#246;           > E0 02 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CDBC577CE0, 16 bytes long.
 Data: <  >&#195;&#246;           > 10 04 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CDBC5784B0, 16 bytes long.
 Data: <p >&#195;&#246;           > 70 04 3E C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CDBC578460, 16 bytes long.
 Data: < &#192;<&#195;&#246;           > 18 C0 3C C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra