Task 38659658

Name test_1611-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1805_0
Workunit 31603199
Created 24 Oct 2026, 13:32:52 UTC
Sent 24 Oct 2026, 16:03:30 UTC
Report deadline 29 Oct 2026, 16:03:30 UTC
Received 24 Oct 2026, 18:19:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556534
Run time 40 min 20 sec
CPU time 35 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.82 MB
Peak swap size 5.35 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:19:01 (34336): wrapper (7.9.26016): starting
18:19:01 (34336): 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
18:19:04 (34336): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:19:05 (34336): 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\4\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\4\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
18:57:33 (34336): C:/Windows/system32/cmd.exe exited; CPU time 2145.578125
18:57:33 (34336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 52678948 bytes.
Dumping objects ->
{3835369} normal block at 0x00000171CDAA0990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835358} normal block at 0x00000171CDAA1020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835347} normal block at 0x00000171CDAA0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835336} normal block at 0x00000171CDAA1250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x00000171CDAA1410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835294} normal block at 0x00000171CDC28A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x00000171CDC3F740, 85 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) : {3835280} normal block at 0x00000171CC0A9600, 8 bytes long.
 Data: <  &#171;&#205;q   > 00 00 AB CD 71 01 00 00 
{3834623} normal block at 0x00000171CDC3FCE0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x00000171CC0A98D0, 8 bytes long.
 Data: < v&#200;&#205;q   > 00 76 C8 CD 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000171CC0B4F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x00000171CC0B8120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x00000171CC0B5FB0, 16 bytes long.
 Data: <&#248;w &#204;q           > F8 77 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000171CC0B6C30, 16 bytes long.
 Data: <&#208;w &#204;q           > D0 77 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000171CC0AED60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x00000171CC0B6B90, 16 bytes long.
 Data: <&#168;w &#204;q           > A8 77 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000171CC0B66E0, 16 bytes long.
 Data: < w &#204;q           > 80 77 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000171CC0B6690, 16 bytes long.
 Data: <Xw &#204;q           > 58 77 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000171CC0B68C0, 16 bytes long.
 Data: <0w &#204;q           > 30 77 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000171CC0AF110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x00000171CC0B6B40, 16 bytes long.
 Data: <&#248;] &#204;q           > F8 5D 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000171CC0AEEE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x00000171CC0B6550, 16 bytes long.
 Data: <&#208;] &#204;q           > D0 5D 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000171CC0B6230, 16 bytes long.
 Data: <&#168;] &#204;q           > A8 5D 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000171CC0B6CD0, 16 bytes long.
 Data: < ] &#204;q           > 80 5D 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000171CC0B6050, 16 bytes long.
 Data: <X] &#204;q           > 58 5D 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000171CC0B6AF0, 16 bytes long.
 Data: <0] &#204;q           > 30 5D 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000171CC0B6BE0, 16 bytes long.
 Data: < ] &#204;q           > 08 5D 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000171CC0AE6A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x00000171CC0B6410, 16 bytes long.
 Data: <&#224;\ &#204;q           > E0 5C 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000171CC0B5CE0, 320 bytes long.
 Data: < d &#204;q   &#160;&#230; &#204;q   > 10 64 0B CC 71 01 00 00 A0 E6 0A CC 71 01 00 00 
{290} normal block at 0x00000171CC0B6A00, 16 bytes long.
 Data: < w &#204;q           > 10 77 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000171CC0B5F60, 16 bytes long.
 Data: <&#232;v &#204;q           > E8 76 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000171CC0AE400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x00000171CC0B61E0, 16 bytes long.
 Data: <&#192;v &#204;q           > C0 76 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000171CC0AEA60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x00000171CC0B6E60, 16 bytes long.
 Data: < v &#204;q           > 08 76 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000171CC0B6500, 16 bytes long.
 Data: <&#224;u &#204;q           > E0 75 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000171CC0B6EB0, 16 bytes long.
 Data: <&#184;u &#204;q           > B8 75 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000171CC0B6D70, 16 bytes long.
 Data: < u &#204;q           > 90 75 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000171CC0B65F0, 16 bytes long.
 Data: <hu &#204;q           > 68 75 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000171CC0B6460, 16 bytes long.
 Data: <@u &#204;q           > 40 75 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000171CC0B6190, 16 bytes long.
 Data: <&#160;&#247; &#204;q           > A0 F7 0A CC 71 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000171CC0AF7A0, 40 bytes long.
 Data: < a &#204;q   @&#138;&#194;&#205;q   > 90 61 0B CC 71 01 00 00 40 8A C2 CD 71 01 00 00 
{276} normal block at 0x00000171CC0B6AA0, 16 bytes long.
 Data: < u &#204;q           > 20 75 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000171CC0B6A50, 16 bytes long.
 Data: <&#248;t &#204;q           > F8 74 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000171CC0AE940, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x00000171CC0B6140, 16 bytes long.
 Data: <&#208;t &#204;q           > D0 74 0B CC 71 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000171CC0B74D0, 992 bytes long.
 Data: <@a &#204;q   @&#233; &#204;q   > 40 61 0B CC 71 01 00 00 40 E9 0A CC 71 01 00 00 
{108} normal block at 0x00000171CC0AE8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x00000171CC0AA0F0, 16 bytes long.
 Data: < &#241; &#204;q           > 80 F1 0A CC 71 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x00000171CC0AF180, 40 bytes long.
 Data: <&#240;&#160; &#204;q   &#224;&#232; &#204;q   > F0 A0 0A CC 71 01 00 00 E0 E8 0A CC 71 01 00 00 
{85} normal block at 0x00000171CC0A9C40, 16 bytes long.
 Data: < &#234;i &#246;           > 80 EA 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000171CC0AA000, 16 bytes long.
 Data: <@&#233;i &#246;           > 40 E9 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000171CC0A9FB0, 16 bytes long.
 Data: <&#248;Wf &#246;           > F8 57 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000171CC0A9AB0, 16 bytes long.
 Data: <&#216;Wf &#246;           > D8 57 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000171CC0AA140, 16 bytes long.
 Data: <P f &#246;           > 50 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000171CC0A9F60, 16 bytes long.
 Data: <0 f &#246;           > 30 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000171CC0AA370, 16 bytes long.
 Data: <&#224; f &#246;           > E0 02 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000171CC0A9E70, 16 bytes long.
 Data: <  f &#246;           > 10 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000171CC0A9F10, 16 bytes long.
 Data: <p f &#246;           > 70 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000171CC0AA320, 16 bytes long.
 Data: < &#192;d &#246;           > 18 C0 64 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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