Task 38681486

Name test_906-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND9325_0
Workunit 31623150
Created 27 Oct 2026, 4:10:46 UTC
Sent 27 Oct 2026, 4:10:57 UTC
Report deadline 1 Nov 2026, 4:10:57 UTC
Received 27 Oct 2026, 5:02:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652430
Run time 49 min 57 sec
CPU time 48 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.12 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>
23:12:44 (8400): wrapper (7.9.26016): starting
23:12:45 (8400): 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
23:12:46 (8400): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:12:46 (8400): 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
00:02:27 (8400): C:/Windows/system32/cmd.exe exited; CPU time 2927.921875
00:02:27 (8400): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 51505565 bytes.
Dumping objects ->
{3835197} normal block at 0x0000026CE81E64D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000026CE81E5E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000026CE81E5DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x0000026CE81E5AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000026CE81E5C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x0000026CE81EC280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835109} normal block at 0x0000026CE65FE760, 8 bytes long.
 Data: <  \&#230;l   > 00 00 5C E6 6C 02 00 00 
{3833959} normal block at 0x0000026CE65FF0C0, 8 bytes long.
 Data: < &#229; &#232;l   > 00 E5 0E E8 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026CE66012C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026CE65F67A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000026CE6606490, 16 bytes long.
 Data: <HT`&#230;l           > 48 54 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026CE6606440, 16 bytes long.
 Data: < T`&#230;l           > 20 54 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026CE6600170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000026CE6605900, 16 bytes long.
 Data: <&#248;S`&#230;l           > F8 53 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026CE6605C70, 16 bytes long.
 Data: <&#208;S`&#230;l           > D0 53 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026CE6605720, 16 bytes long.
 Data: <&#168;S`&#230;l           > A8 53 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026CE6605CC0, 16 bytes long.
 Data: < S`&#230;l           > 80 53 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026CE6603AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000026CE66063F0, 16 bytes long.
 Data: <&#232;&#142;_&#230;l           > E8 8E 5F E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026CE6600350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000026CE66061C0, 16 bytes long.
 Data: <&#192;&#142;_&#230;l           > C0 8E 5F E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026CE6605630, 16 bytes long.
 Data: < &#142;_&#230;l           > 98 8E 5F E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026CE6606350, 16 bytes long.
 Data: <p&#142;_&#230;l           > 70 8E 5F E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026CE66063A0, 16 bytes long.
 Data: <H&#142;_&#230;l           > 48 8E 5F E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026CE6606300, 16 bytes long.
 Data: < &#142;_&#230;l           > 20 8E 5F E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026CE66058B0, 16 bytes long.
 Data: <&#248; _&#230;l           > F8 8D 5F E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026CE65FFA50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000026CE66059F0, 16 bytes long.
 Data: <&#208; _&#230;l           > D0 8D 5F E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026CE65F8DD0, 320 bytes long.
 Data: <&#240;Y`&#230;l   P&#250;_&#230;l   > F0 59 60 E6 6C 02 00 00 50 FA 5F E6 6C 02 00 00 
{275} normal block at 0x0000026CE6605FE0, 16 bytes long.
 Data: <`S`&#230;l           > 60 53 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026CE6605F40, 16 bytes long.
 Data: <8S`&#230;l           > 38 53 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026CE65FF870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000026CE6605860, 16 bytes long.
 Data: < S`&#230;l           > 10 53 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026CE65FF6F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000026CE6605590, 16 bytes long.
 Data: <XR`&#230;l           > 58 52 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026CE6605E00, 16 bytes long.
 Data: <0R`&#230;l           > 30 52 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026CE66055E0, 16 bytes long.
 Data: < R`&#230;l           > 08 52 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026CE6605770, 16 bytes long.
 Data: <&#224;Q`&#230;l           > E0 51 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026CE66056D0, 16 bytes long.
 Data: <&#184;Q`&#230;l           > B8 51 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026CE65FE8F0, 16 bytes long.
 Data: < Q`&#230;l           > 90 51 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026CE65FF2F0, 16 bytes long.
 Data: <`:`&#230;l           > 60 3A 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026CE6603A60, 40 bytes long.
 Data: <&#240;&#242;_&#230;l    &#194; &#232;l   > F0 F2 5F E6 6C 02 00 00 80 C2 1E E8 6C 02 00 00 
{261} normal block at 0x0000026CE65FF200, 16 bytes long.
 Data: <pQ`&#230;l           > 70 51 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026CE65FF160, 16 bytes long.
 Data: <HQ`&#230;l           > 48 51 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026CE65FFE70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000026CE65FF070, 16 bytes long.
 Data: < Q`&#230;l           > 20 51 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026CE6605120, 992 bytes long.
 Data: <p&#240;_&#230;l   p&#254;_&#230;l   > 70 F0 5F E6 6C 02 00 00 70 FE 5F E6 6C 02 00 00 
{93} normal block at 0x0000026CE6600230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000026CE65FED50, 16 bytes long.
 Data: <&#160;8`&#230;l           > A0 38 60 E6 6C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000026CE66038A0, 40 bytes long.
 Data: <P&#237;_&#230;l   0 `&#230;l   > 50 ED 5F E6 6C 02 00 00 30 02 60 E6 6C 02 00 00 
{70} normal block at 0x0000026CE65FEBC0, 16 bytes long.
 Data: < &#234; &#195;&#247;           > 80 EA 1C C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026CE65FF480, 16 bytes long.
 Data: <@&#233; &#195;&#247;           > 40 E9 1C C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026CE65FF1B0, 16 bytes long.
 Data: <&#248;W &#195;&#247;           > F8 57 19 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026CE65FE620, 16 bytes long.
 Data: <&#216;W &#195;&#247;           > D8 57 19 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026CE65FF390, 16 bytes long.
 Data: <P  &#195;&#247;           > 50 04 19 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026CE65FF570, 16 bytes long.
 Data: <0  &#195;&#247;           > 30 04 19 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026CE65FEF80, 16 bytes long.
 Data: <&#224;  &#195;&#247;           > E0 02 19 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026CE65FEB70, 16 bytes long.
 Data: <   &#195;&#247;           > 10 04 19 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026CE65FF430, 16 bytes long.
 Data: <p  &#195;&#247;           > 70 04 19 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026CE65FF250, 16 bytes long.
 Data: < &#192; &#195;&#247;           > 18 C0 17 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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