Task 38682780

Name test_847-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND5555_0
Workunit 31624375
Created 27 Oct 2026, 9:05:52 UTC
Sent 27 Oct 2026, 9:05:54 UTC
Report deadline 1 Nov 2026, 9:05:54 UTC
Received 27 Oct 2026, 9:37:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 588349
Run time 30 min 2 sec
CPU time 27 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,424.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.16 MB
Peak swap size 6.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:07:37 (169932): wrapper (7.9.26016): starting
05:07:37 (169932): 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
05:07:38 (169932): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:07:38 (169932): 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 'D:\ProgramData\BOINC\slots\11\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 'D:\ProgramData\BOINC\slots\11\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
05:37:06 (169932): C:/Windows/system32/cmd.exe exited; CPU time 1646.000000
05:37:06 (169932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 45417637 bytes.
Dumping objects ->
{3835302} normal block at 0x000001D42A91F080, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001D428BF6B30, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001D428BF6AC0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001D428BF69E0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001D428BF6A50, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001D42A966700, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001D42A980400, 238 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) : {3835213} normal block at 0x000001D428BEF360, 8 bytes long.
 Data: <  n*&#212;   > 00 00 6E 2A D4 01 00 00 
{3834593} normal block at 0x000001D42A97DB80, 238 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001D428BEE7D0, 8 bytes long.
 Data: <&#192;&#198;&#151;*&#212;   > C0 C6 97 2A D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D428BF33A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D428BE7860, 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 0x000001D428BF7B80, 16 bytes long.
 Data: <X&#133;&#191;(&#212;           > 58 85 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D428BF7CC0, 16 bytes long.
 Data: <0&#133;&#191;(&#212;           > 30 85 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D428BF1FD0, 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 0x000001D428BF7C70, 16 bytes long.
 Data: < &#133;&#191;(&#212;           > 08 85 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D428BF74A0, 16 bytes long.
 Data: <&#224;&#132;&#191;(&#212;           > E0 84 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D428BF8120, 16 bytes long.
 Data: <&#184;&#132;&#191;(&#212;           > B8 84 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D428BF78B0, 16 bytes long.
 Data: < &#132;&#191;(&#212;           > 90 84 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D428BF6D60, 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 0x000001D428BF7F90, 16 bytes long.
 Data: <&#184; &#190;(&#212;           > B8 0E BE 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D428BF23F0, 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 0x000001D428BF7BD0, 16 bytes long.
 Data: <  &#190;(&#212;           > 90 0E BE 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D428BF80D0, 16 bytes long.
 Data: <h &#190;(&#212;           > 68 0E BE 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D428BF7D60, 16 bytes long.
 Data: <@ &#190;(&#212;           > 40 0E BE 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D428BF7540, 16 bytes long.
 Data: <  &#190;(&#212;           > 18 0E BE 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D428BF7C20, 16 bytes long.
 Data: <&#240; &#190;(&#212;           > F0 0D BE 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D428BF7A40, 16 bytes long.
 Data: <&#200; &#190;(&#212;           > C8 0D BE 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D428BF1EB0, 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 0x000001D428BF7900, 16 bytes long.
 Data: <&#160; &#190;(&#212;           > A0 0D BE 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D428BE0DA0, 320 bytes long.
 Data: < y&#191;(&#212;   &#176; &#191;(&#212;   > 00 79 BF 28 D4 01 00 00 B0 1E BF 28 D4 01 00 00 
{281} normal block at 0x000001D428BF7590, 16 bytes long.
 Data: <p&#132;&#191;(&#212;           > 70 84 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D428BF7270, 16 bytes long.
 Data: <H&#132;&#191;(&#212;           > 48 84 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D428BF1F10, 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 0x000001D428BF73B0, 16 bytes long.
 Data: < &#132;&#191;(&#212;           > 20 84 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D428BF1E50, 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 0x000001D428BF74F0, 16 bytes long.
 Data: <h&#131;&#191;(&#212;           > 68 83 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D428BF7360, 16 bytes long.
 Data: <@&#131;&#191;(&#212;           > 40 83 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D428BF7860, 16 bytes long.
 Data: < &#131;&#191;(&#212;           > 18 83 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D428BF79F0, 16 bytes long.
 Data: <&#240;&#130;&#191;(&#212;           > F0 82 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D428BF76D0, 16 bytes long.
 Data: <&#200;&#130;&#191;(&#212;           > C8 82 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D428BF7400, 16 bytes long.
 Data: <&#160;&#130;&#191;(&#212;           > A0 82 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D428BF81C0, 16 bytes long.
 Data: < h&#191;(&#212;           > 90 68 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D428BF6890, 40 bytes long.
 Data: <&#192; &#191;(&#212;    g&#150;*&#212;   > C0 81 BF 28 D4 01 00 00 00 67 96 2A D4 01 00 00 
{267} normal block at 0x000001D428BF8030, 16 bytes long.
 Data: < &#130;&#191;(&#212;           > 80 82 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D428BF8170, 16 bytes long.
 Data: <X&#130;&#191;(&#212;           > 58 82 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D428BF2750, 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 0x000001D428BF7AE0, 16 bytes long.
 Data: <0&#130;&#191;(&#212;           > 30 82 BF 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D428BF8230, 992 bytes long.
 Data: <&#224;z&#191;(&#212;   P'&#191;(&#212;   > E0 7A BF 28 D4 01 00 00 50 27 BF 28 D4 01 00 00 
{99} normal block at 0x000001D428BF1D30, 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 0x000001D428BEE820, 16 bytes long.
 Data: < &#245;&#189;(&#212;           > 20 F5 BD 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001D428BDF520, 40 bytes long.
 Data: < &#232;&#190;(&#212;   0 &#191;(&#212;   > 20 E8 BE 28 D4 01 00 00 30 1D BF 28 D4 01 00 00 
{76} normal block at 0x000001D428BEEF50, 16 bytes long.
 Data: < &#234;P&#142;&#246;           > 80 EA 50 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D428BEED20, 16 bytes long.
 Data: <@&#233;P&#142;&#246;           > 40 E9 50 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D428BEE780, 16 bytes long.
 Data: <&#248;WM&#142;&#246;           > F8 57 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D428BEEDC0, 16 bytes long.
 Data: <&#216;WM&#142;&#246;           > D8 57 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D428BEF540, 16 bytes long.
 Data: <P M&#142;&#246;           > 50 04 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D428BEE730, 16 bytes long.
 Data: <0 M&#142;&#246;           > 30 04 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D428BEEBE0, 16 bytes long.
 Data: <&#224; M&#142;&#246;           > E0 02 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D428BEF4F0, 16 bytes long.
 Data: <  M&#142;&#246;           > 10 04 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D428BEF400, 16 bytes long.
 Data: <p M&#142;&#246;           > 70 04 4D 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D428BEEF00, 16 bytes long.
 Data: < &#192;K&#142;&#246;           > 18 C0 4B 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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