Task 38683314

Name test_649-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND5809_0
Workunit 31624886
Created 27 Oct 2026, 11:20:58 UTC
Sent 27 Oct 2026, 11:21:03 UTC
Report deadline 1 Nov 2026, 11:21:03 UTC
Received 27 Oct 2026, 11:44:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 518413
Run time 21 min 45 sec
CPU time 20 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,867.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.35 MB
Peak swap size 6.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:22:16 (43236): wrapper (7.9.26016): starting
04:22:16 (43236): 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
04:22:17 (43236): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:22:17 (43236): 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\1\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\1\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
04:43:09 (43236): C:/Windows/system32/cmd.exe exited; CPU time 1231.765625
04:43:09 (43236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 23378349 bytes.
Dumping objects ->
{3835219} normal block at 0x0000026CA1755580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000026CA1755430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000026CA17553C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000026CA1755350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000026CA1755510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000026CA3455070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000026CA17AC8A0, 140 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) : {3835130} normal block at 0x0000026CA174F3F0, 8 bytes long.
 Data: <  &#213;&#161;l   > 00 00 D5 A1 6C 02 00 00 
{3834533} normal block at 0x0000026CA17AB6C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000026CA174F670, 8 bytes long.
 Data: <0&#169;w&#161;l   > 30 A9 77 A1 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026CA174DB70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026CA17465B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000026CA1755CB0, 16 bytes long.
 Data: <Xnu&#161;l           > 58 6E 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026CA17565C0, 16 bytes long.
 Data: <0nu&#161;l           > 30 6E 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026CA1750AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000026CA1756390, 16 bytes long.
 Data: < nu&#161;l           > 08 6E 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026CA1755D50, 16 bytes long.
 Data: <&#224;mu&#161;l           > E0 6D 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026CA17562A0, 16 bytes long.
 Data: <&#184;mu&#161;l           > B8 6D 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026CA17566B0, 16 bytes long.
 Data: < mu&#161;l           > 90 6D 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026CA1754F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000026CA1755EE0, 16 bytes long.
 Data: <8&#148;t&#161;l           > 38 94 74 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026CA1750230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000026CA1756070, 16 bytes long.
 Data: < &#148;t&#161;l           > 10 94 74 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026CA17561B0, 16 bytes long.
 Data: <&#232;&#147;t&#161;l           > E8 93 74 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026CA1755D00, 16 bytes long.
 Data: <&#192;&#147;t&#161;l           > C0 93 74 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026CA1756930, 16 bytes long.
 Data: < &#147;t&#161;l           > 98 93 74 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026CA1756340, 16 bytes long.
 Data: <p&#147;t&#161;l           > 70 93 74 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026CA17568E0, 16 bytes long.
 Data: <H&#147;t&#161;l           > 48 93 74 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026CA1750890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000026CA1755C60, 16 bytes long.
 Data: < &#147;t&#161;l           > 20 93 74 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026CA1749320, 320 bytes long.
 Data: <`\u&#161;l     u&#161;l   > 60 5C 75 A1 6C 02 00 00 90 08 75 A1 6C 02 00 00 
{271} normal block at 0x0000026CA1755C10, 16 bytes long.
 Data: <pmu&#161;l           > 70 6D 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026CA1756110, 16 bytes long.
 Data: <Hmu&#161;l           > 48 6D 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026CA174FFF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000026CA1756750, 16 bytes long.
 Data: < mu&#161;l           > 20 6D 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026CA17504D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000026CA1756250, 16 bytes long.
 Data: <hlu&#161;l           > 68 6C 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026CA1755BC0, 16 bytes long.
 Data: <@lu&#161;l           > 40 6C 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026CA1755F30, 16 bytes long.
 Data: < lu&#161;l           > 18 6C 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026CA1755E90, 16 bytes long.
 Data: <&#240;ku&#161;l           > F0 6B 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026CA1755FD0, 16 bytes long.
 Data: <&#200;ku&#161;l           > C8 6B 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026CA17562F0, 16 bytes long.
 Data: <&#160;ku&#161;l           > A0 6B 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026CA1755B70, 16 bytes long.
 Data: <@Pu&#161;l           > 40 50 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026CA1755040, 40 bytes long.
 Data: <p[u&#161;l   pPE&#163;l   > 70 5B 75 A1 6C 02 00 00 70 50 45 A3 6C 02 00 00 
{257} normal block at 0x0000026CA1756890, 16 bytes long.
 Data: < ku&#161;l           > 80 6B 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026CA1755F80, 16 bytes long.
 Data: <Xku&#161;l           > 58 6B 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026CA1750650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000026CA1756980, 16 bytes long.
 Data: <0ku&#161;l           > 30 6B 75 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026CA1756B30, 992 bytes long.
 Data: < iu&#161;l   P u&#161;l   > 80 69 75 A1 6C 02 00 00 50 06 75 A1 6C 02 00 00 
{89} normal block at 0x0000026CA1750830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000026CA174F350, 16 bytes long.
 Data: < &#227;s&#161;l           > 80 E3 73 A1 6C 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000026CA173E380, 40 bytes long.
 Data: <P&#243;t&#161;l   0 u&#161;l   > 50 F3 74 A1 6C 02 00 00 30 08 75 A1 6C 02 00 00 
{66} normal block at 0x0000026CA174FDA0, 16 bytes long.
 Data: < &#234;Y &#246;           > 80 EA 59 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026CA174F030, 16 bytes long.
 Data: <@&#233;Y &#246;           > 40 E9 59 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026CA174FB70, 16 bytes long.
 Data: <&#248;WV &#246;           > F8 57 56 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026CA174F6C0, 16 bytes long.
 Data: <&#216;WV &#246;           > D8 57 56 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026CA174F8A0, 16 bytes long.
 Data: <P V &#246;           > 50 04 56 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026CA174FD00, 16 bytes long.
 Data: <0 V &#246;           > 30 04 56 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026CA174F850, 16 bytes long.
 Data: <&#224; V &#246;           > E0 02 56 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026CA174FEE0, 16 bytes long.
 Data: <  V &#246;           > 10 04 56 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026CA174F120, 16 bytes long.
 Data: <p V &#246;           > 70 04 56 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026CA174F760, 16 bytes long.
 Data: < &#192;T &#246;           > 18 C0 54 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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