Task 38687216

Name test_450-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND3840_1
Workunit 31628606
Created 28 Oct 2026, 6:36:16 UTC
Sent 28 Oct 2026, 6:36:19 UTC
Report deadline 2 Nov 2026, 6:36:19 UTC
Received 28 Oct 2026, 7:27:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 517637
Run time 46 min 40 sec
CPU time 46 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.75 MB
Peak swap size 9.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:39:23 (33696): wrapper (7.9.26016): starting
07:39:23 (33696): 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
07:39:24 (33696): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:39:24 (33696): 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\22\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\22\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
08:26:22 (33696): C:/Windows/system32/cmd.exe exited; CPU time 2800.453125
08:26:22 (33696): 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: 48195993 bytes.
Dumping objects ->
{3835363} normal block at 0x0000023D5302B050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835352} normal block at 0x0000023D5302B670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835341} normal block at 0x0000023D53004E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835330} normal block at 0x0000023D53004AB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835319} normal block at 0x0000023D53004CE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835288} normal block at 0x0000023D54E573C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x0000023D54EA9050, 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) : {3835274} normal block at 0x0000023D52FFF530, 8 bytes long.
 Data: <  US=   > 00 00 55 53 3D 02 00 00 
{3834606} normal block at 0x0000023D54EA86B0, 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 0x0000023D52FFF4E0, 8 bytes long.
 Data: <`J&#238;T=   > 60 4A EE 54 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000023D530015F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023D52FF6620, 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 0x0000023D53005E50, 16 bytes long.
 Data: <&#200;h S=           > C8 68 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023D53005CC0, 16 bytes long.
 Data: <&#160;h S=           > A0 68 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023D52FFFAA0, 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 0x0000023D53005C70, 16 bytes long.
 Data: <xh S=           > 78 68 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023D53005C20, 16 bytes long.
 Data: <Ph S=           > 50 68 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D53005FE0, 16 bytes long.
 Data: <(h S=           > 28 68 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D53005B80, 16 bytes long.
 Data: < h S=           > 00 68 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D53004FF0, 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 0x0000023D530064E0, 16 bytes long.
 Data: < &#232;&#255;R=           > 08 E8 FF 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D52FFFDA0, 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 0x0000023D53005950, 16 bytes long.
 Data: <&#224;&#231;&#255;R=           > E0 E7 FF 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D53005E00, 16 bytes long.
 Data: <&#184;&#231;&#255;R=           > B8 E7 FF 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D53005860, 16 bytes long.
 Data: < &#231;&#255;R=           > 90 E7 FF 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D53005B30, 16 bytes long.
 Data: <h&#231;&#255;R=           > 68 E7 FF 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D53006120, 16 bytes long.
 Data: <@&#231;&#255;R=           > 40 E7 FF 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D53005F90, 16 bytes long.
 Data: < &#231;&#255;R=           > 18 E7 FF 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D530002E0, 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 0x0000023D53005810, 16 bytes long.
 Data: <&#240;&#230;&#255;R=           > F0 E6 FF 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D52FFE6F0, 320 bytes long.
 Data: < X S=   &#224;  S=   > 10 58 00 53 3D 02 00 00 E0 02 00 53 3D 02 00 00 
{278} normal block at 0x0000023D53005AE0, 16 bytes long.
 Data: <&#224;g S=           > E0 67 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D53005BD0, 16 bytes long.
 Data: <&#184;g S=           > B8 67 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D53000760, 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 0x0000023D53005F40, 16 bytes long.
 Data: < g S=           > 90 67 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D53000700, 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 0x0000023D53005A90, 16 bytes long.
 Data: <&#216;f S=           > D8 66 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D53005630, 16 bytes long.
 Data: <&#176;f S=           > B0 66 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D53005770, 16 bytes long.
 Data: < f S=           > 88 66 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D53005D60, 16 bytes long.
 Data: <`f S=           > 60 66 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D53005A40, 16 bytes long.
 Data: <8f S=           > 38 66 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D53005EF0, 16 bytes long.
 Data: < f S=           > 10 66 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D530058B0, 16 bytes long.
 Data: < K S=           > 20 4B 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D53004B20, 40 bytes long.
 Data: <&#176;X S=   &#192;s&#229;T=   > B0 58 00 53 3D 02 00 00 C0 73 E5 54 3D 02 00 00 
{264} normal block at 0x0000023D53006080, 16 bytes long.
 Data: <&#240;e S=           > F0 65 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D530063F0, 16 bytes long.
 Data: <&#200;e S=           > C8 65 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D530004C0, 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 0x0000023D53005900, 16 bytes long.
 Data: <&#160;e S=           > A0 65 00 53 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D530065A0, 992 bytes long.
 Data: < Y S=   &#192;  S=   > 00 59 00 53 3D 02 00 00 C0 04 00 53 3D 02 00 00 
{96} normal block at 0x0000023D530000A0, 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 0x0000023D52FFF8A0, 16 bytes long.
 Data: <&#224;&#240;&#254;R=           > E0 F0 FE 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000023D52FEF0E0, 40 bytes long.
 Data: <&#160;&#248;&#255;R=   &#160;  S=   > A0 F8 FF 52 3D 02 00 00 A0 00 00 53 3D 02 00 00 
{73} normal block at 0x0000023D52FFEC70, 16 bytes long.
 Data: < &#234;&#217;*&#246;           > 80 EA D9 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023D52FFF300, 16 bytes long.
 Data: <@&#233;&#217;*&#246;           > 40 E9 D9 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023D52FFEC20, 16 bytes long.
 Data: <&#248;W&#214;*&#246;           > F8 57 D6 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023D52FFF260, 16 bytes long.
 Data: <&#216;W&#214;*&#246;           > D8 57 D6 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D52FFF6C0, 16 bytes long.
 Data: <P &#214;*&#246;           > 50 04 D6 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D52FFEA90, 16 bytes long.
 Data: <0 &#214;*&#246;           > 30 04 D6 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D52FFEF90, 16 bytes long.
 Data: <&#224; &#214;*&#246;           > E0 02 D6 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D52FFEEA0, 16 bytes long.
 Data: <  &#214;*&#246;           > 10 04 D6 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D52FFED60, 16 bytes long.
 Data: <p &#214;*&#246;           > 70 04 D6 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D52FFF2B0, 16 bytes long.
 Data: < &#192;&#212;*&#246;           > 18 C0 D4 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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