Task 38684338

Name test_335-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND6036_0
Workunit 31625853
Created 27 Oct 2026, 15:54:15 UTC
Sent 27 Oct 2026, 15:54:17 UTC
Report deadline 1 Nov 2026, 15:54:17 UTC
Received 27 Oct 2026, 17:39:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590723
Run time 53 min 6 sec
CPU time 48 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.74 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:47:10 (28108): wrapper (7.9.26016): starting
11:47:10 (28108): 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
11:47:11 (28108): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:47:11 (28108): 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
12:39:25 (28108): C:/Windows/system32/cmd.exe exited; CPU time 2900.500000
12:39:25 (28108): 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: 47920539 bytes.
Dumping objects ->
{3835508} normal block at 0x00000207C1625540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x00000207C16253F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835486} normal block at 0x00000207C1625230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835475} normal block at 0x00000207C1625150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x00000207C16250E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835433} normal block at 0x00000207C3488FF0, 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) : {3835420} normal block at 0x00000207C16203A0, 8 bytes long.
 Data: <  &#176;&#193;    > 00 00 B0 C1 07 02 00 00 
{3833967} normal block at 0x00000207C1620530, 8 bytes long.
 Data: < WN&#195;    > 20 57 4E C3 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000207C1616770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000207C1617800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000207C1626870, 16 bytes long.
 Data: < mb&#193;            > 98 6D 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000207C1626280, 16 bytes long.
 Data: <pmb&#193;            > 70 6D 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000207C16211E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000207C1625C90, 16 bytes long.
 Data: <Hmb&#193;            > 48 6D 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207C1625D80, 16 bytes long.
 Data: < mb&#193;            > 20 6D 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000207C16267D0, 16 bytes long.
 Data: <&#248;lb&#193;            > F8 6C 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207C16261E0, 16 bytes long.
 Data: <&#208;lb&#193;            > D0 6C 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207C1625070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000207C1626500, 16 bytes long.
 Data: <&#216;&#255;`&#193;            > D8 FF 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207C1621420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000207C1625DD0, 16 bytes long.
 Data: <&#176;&#255;`&#193;            > B0 FF 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207C1626690, 16 bytes long.
 Data: < &#255;`&#193;            > 88 FF 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000207C1625D30, 16 bytes long.
 Data: <`&#255;`&#193;            > 60 FF 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207C1625F60, 16 bytes long.
 Data: <8&#255;`&#193;            > 38 FF 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207C16265F0, 16 bytes long.
 Data: < &#255;`&#193;            > 10 FF 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207C1625C40, 16 bytes long.
 Data: <&#232;&#254;`&#193;            > E8 FE 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207C1621600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000207C1625AB0, 16 bytes long.
 Data: <&#192;&#254;`&#193;            > C0 FE 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207C160FEC0, 320 bytes long.
 Data: <&#176;Zb&#193;      b&#193;    > B0 5A 62 C1 07 02 00 00 00 16 62 C1 07 02 00 00 
{279} normal block at 0x00000207C16265A0, 16 bytes long.
 Data: <&#176;lb&#193;            > B0 6C 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207C1625F10, 16 bytes long.
 Data: < lb&#193;            > 88 6C 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207C1621900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000207C16264B0, 16 bytes long.
 Data: <`lb&#193;            > 60 6C 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207C1621720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000207C1626460, 16 bytes long.
 Data: <&#168;kb&#193;            > A8 6B 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207C1626640, 16 bytes long.
 Data: < kb&#193;            > 80 6B 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207C1625BF0, 16 bytes long.
 Data: <Xkb&#193;            > 58 6B 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207C1626820, 16 bytes long.
 Data: <0kb&#193;            > 30 6B 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207C1626140, 16 bytes long.
 Data: < kb&#193;            > 08 6B 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000207C16260F0, 16 bytes long.
 Data: <&#224;jb&#193;            > E0 6A 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207C1626780, 16 bytes long.
 Data: <&#160;Rb&#193;            > A0 52 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207C16252A0, 40 bytes long.
 Data: < gb&#193;    &#240; H&#195;    > 80 67 62 C1 07 02 00 00 F0 8F 48 C3 07 02 00 00 
{265} normal block at 0x00000207C1626550, 16 bytes long.
 Data: <&#192;jb&#193;            > C0 6A 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207C1625FB0, 16 bytes long.
 Data: < jb&#193;            > 98 6A 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000207C16213C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000207C1625B00, 16 bytes long.
 Data: <pjb&#193;            > 70 6A 62 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207C1626A70, 992 bytes long.
 Data: < [b&#193;    &#192; b&#193;    > 00 5B 62 C1 07 02 00 00 C0 13 62 C1 07 02 00 00 
{97} normal block at 0x00000207C1621300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000207C1620670, 16 bytes long.
 Data: <`&#216;`&#193;            > 60 D8 60 C1 07 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000207C160D860, 40 bytes long.
 Data: <p b&#193;      b&#193;    > 70 06 62 C1 07 02 00 00 00 13 62 C1 07 02 00 00 
{74} normal block at 0x00000207C1620AD0, 16 bytes long.
 Data: < &#234;&#160;&#176;&#246;           > 80 EA A0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000207C1620170, 16 bytes long.
 Data: <@&#233;&#160;&#176;&#246;           > 40 E9 A0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000207C1620350, 16 bytes long.
 Data: <&#248;W &#176;&#246;           > F8 57 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000207C16209E0, 16 bytes long.
 Data: <&#216;W &#176;&#246;           > D8 57 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000207C1620080, 16 bytes long.
 Data: <P  &#176;&#246;           > 50 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000207C1620620, 16 bytes long.
 Data: <0  &#176;&#246;           > 30 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207C161FF90, 16 bytes long.
 Data: <&#224;  &#176;&#246;           > E0 02 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207C1620A80, 16 bytes long.
 Data: <   &#176;&#246;           > 10 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207C16203F0, 16 bytes long.
 Data: <p  &#176;&#246;           > 70 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207C1620940, 16 bytes long.
 Data: < &#192;&#155;&#176;&#246;           > 18 C0 9B B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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