Task 38661843

Name test_1264-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND9381_0
Workunit 31605218
Created 24 Oct 2026, 16:23:49 UTC
Sent 24 Oct 2026, 16:33:16 UTC
Report deadline 29 Oct 2026, 16:33:16 UTC
Received 24 Oct 2026, 22:34:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654840
Run time 1 hours 34 min 58 sec
CPU time 1 hours 24 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,029.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.31 MB
Peak swap size 8.39 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:02:26 (66992): wrapper (7.9.26016): starting
16:02:26 (66992): 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
16:02:27 (66992): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:02:27 (66992): 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
17:33:58 (66992): C:/Windows/system32/cmd.exe exited; CPU time 5099.421875
17:33:58 (66992): 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: 160300499 bytes.
Dumping objects ->
{3835485} normal block at 0x000002444E333E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835474} normal block at 0x000002444E333D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835463} normal block at 0x000002444E333D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835452} normal block at 0x000002444E334250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000002444E333ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835410} normal block at 0x00000244506BD260, 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) : {3835397} normal block at 0x000002444E3297B0, 8 bytes long.
 Data: <  _ND   > 00 00 5F 4E 44 02 00 00 
{3833949} normal block at 0x000002444E328FE0, 8 bytes long.
 Data: <P&#201;5ND   > 50 C9 35 4E 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002444E325400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002444E32EA00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002444E335200, 16 bytes long.
 Data: <(W3ND           > 28 57 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002444E334670, 16 bytes long.
 Data: < W3ND           > 00 57 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002444E32FEC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002444E3347B0, 16 bytes long.
 Data: <&#216;V3ND           > D8 56 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002444E335020, 16 bytes long.
 Data: <&#176;V3ND           > B0 56 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002444E334F30, 16 bytes long.
 Data: < V3ND           > 88 56 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002444E3350C0, 16 bytes long.
 Data: <`V3ND           > 60 56 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002444E334020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002444E334620, 16 bytes long.
 Data: <x&#244;1ND           > 78 F4 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002444E3302E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002444E334E90, 16 bytes long.
 Data: <P&#244;1ND           > 50 F4 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002444E3345D0, 16 bytes long.
 Data: <(&#244;1ND           > 28 F4 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002444E334AD0, 16 bytes long.
 Data: < &#244;1ND           > 00 F4 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002444E334B70, 16 bytes long.
 Data: <&#216;&#243;1ND           > D8 F3 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002444E334EE0, 16 bytes long.
 Data: <&#176;&#243;1ND           > B0 F3 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002444E334DF0, 16 bytes long.
 Data: < &#243;1ND           > 88 F3 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002444E330340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002444E334990, 16 bytes long.
 Data: <`&#243;1ND           > 60 F3 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002444E31F360, 320 bytes long.
 Data: < I3ND   @ 3ND   > 90 49 33 4E 44 02 00 00 40 03 33 4E 44 02 00 00 
{270} normal block at 0x000002444E335250, 16 bytes long.
 Data: <@V3ND           > 40 56 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002444E334C10, 16 bytes long.
 Data: < V3ND           > 18 56 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002444E32FB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002444E3348F0, 16 bytes long.
 Data: <&#240;U3ND           > F0 55 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002444E32F9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002444E334580, 16 bytes long.
 Data: <8U3ND           > 38 55 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002444E334B20, 16 bytes long.
 Data: < U3ND           > 10 55 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002444E334BC0, 16 bytes long.
 Data: <&#232;T3ND           > E8 54 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002444E334DA0, 16 bytes long.
 Data: <&#192;T3ND           > C0 54 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002444E335340, 16 bytes long.
 Data: < T3ND           > 98 54 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002444E3352F0, 16 bytes long.
 Data: <pT3ND           > 70 54 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002444E3352A0, 16 bytes long.
 Data: <&#192;B3ND           > C0 42 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002444E3342C0, 40 bytes long.
 Data: <&#160;R3ND   `&#210;kPD   > A0 52 33 4E 44 02 00 00 60 D2 6B 50 44 02 00 00 
{256} normal block at 0x000002444E334D00, 16 bytes long.
 Data: <PT3ND           > 50 54 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002444E334490, 16 bytes long.
 Data: <(T3ND           > 28 54 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002444E3305E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002444E334440, 16 bytes long.
 Data: < T3ND           > 00 54 33 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002444E335400, 992 bytes long.
 Data: <@D3ND   &#224; 3ND   > 40 44 33 4E 44 02 00 00 E0 05 33 4E 44 02 00 00 
{88} normal block at 0x000002444E32F800, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002444E329210, 16 bytes long.
 Data: < &#216;1ND           > 80 D8 31 4E 44 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002444E31D880, 40 bytes long.
 Data: < &#146;2ND    &#248;2ND   > 10 92 32 4E 44 02 00 00 00 F8 32 4E 44 02 00 00 
{65} normal block at 0x000002444E329E40, 16 bytes long.
 Data: < &#234;&#226;&#214;&#246;           > 80 EA E2 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002444E329DA0, 16 bytes long.
 Data: <@&#233;&#226;&#214;&#246;           > 40 E9 E2 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002444E328F40, 16 bytes long.
 Data: <&#248;W&#223;&#214;&#246;           > F8 57 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002444E329BC0, 16 bytes long.
 Data: <&#216;W&#223;&#214;&#246;           > D8 57 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002444E329A80, 16 bytes long.
 Data: <P &#223;&#214;&#246;           > 50 04 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002444E3292B0, 16 bytes long.
 Data: <0 &#223;&#214;&#246;           > 30 04 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002444E329170, 16 bytes long.
 Data: <&#224; &#223;&#214;&#246;           > E0 02 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002444E329260, 16 bytes long.
 Data: <  &#223;&#214;&#246;           > 10 04 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002444E328EF0, 16 bytes long.
 Data: <p &#223;&#214;&#246;           > 70 04 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002444E329760, 16 bytes long.
 Data: < &#192;&#221;&#214;&#246;           > 18 C0 DD D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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