Task 38664064

Name test_1705-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4886_0
Workunit 31607239
Created 24 Oct 2026, 23:10:03 UTC
Sent 24 Oct 2026, 23:10:08 UTC
Report deadline 29 Oct 2026, 23:10:08 UTC
Received 25 Oct 2026, 0:47:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 1 hours 36 min 9 sec
CPU time 1 hours 31 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,200.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.98 MB
Peak swap size 5.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:11:13 (2516): wrapper (7.9.26016): starting
01:11:13 (2516): 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
01:11:14 (2516): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:11:14 (2516): 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\1\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\1\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
02:47:28 (2516): C:/Windows/system32/cmd.exe exited; CPU time 5499.640625
02:47:28 (2516): 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: 91399519 bytes.
Dumping objects ->
{3835513} normal block at 0x000001F7F2C44E30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001F7F2C44D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x000001F7F2C45290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x000001F7F2C45060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001F7F2C44C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x000001F7F48F8700, 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) : {3835425} normal block at 0x000001F7F2C40340, 8 bytes long.
 Data: <  #&#243;&#247;   > 00 00 23 F3 F7 01 00 00 
{3833967} normal block at 0x000001F7F2C40700, 8 bytes long.
 Data: <&#192;&#216;&#194;&#242;&#247;   > C0 D8 C2 F2 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F7F2C40D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F7F2C363B0, 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 0x000001F7F2C45D20, 16 bytes long.
 Data: <&#248;f&#196;&#242;&#247;           > F8 66 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F7F2C46310, 16 bytes long.
 Data: <&#208;f&#196;&#242;&#247;           > D0 66 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F7F2C3EC00, 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 0x000001F7F2C458C0, 16 bytes long.
 Data: <&#168;f&#196;&#242;&#247;           > A8 66 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F7F2C45DC0, 16 bytes long.
 Data: < f&#196;&#242;&#247;           > 80 66 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F7F2C45460, 16 bytes long.
 Data: <Xf&#196;&#242;&#247;           > 58 66 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F7F2C45550, 16 bytes long.
 Data: <0f&#196;&#242;&#247;           > 30 66 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F7F2C44EA0, 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 0x000001F7F2C45B40, 16 bytes long.
 Data: <( &#195;&#242;&#247;           > 28 90 C3 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F7F2C3E840, 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 0x000001F7F2C45C30, 16 bytes long.
 Data: <  &#195;&#242;&#247;           > 00 90 C3 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F7F2C46180, 16 bytes long.
 Data: <&#216; &#195;&#242;&#247;           > D8 8F C3 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F7F2C45870, 16 bytes long.
 Data: <&#176; &#195;&#242;&#247;           > B0 8F C3 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7F2C45FA0, 16 bytes long.
 Data: <  &#195;&#242;&#247;           > 88 8F C3 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F7F2C45AF0, 16 bytes long.
 Data: <` &#195;&#242;&#247;           > 60 8F C3 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F7F2C45F50, 16 bytes long.
 Data: <8 &#195;&#242;&#247;           > 38 8F C3 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F7F2C3F6E0, 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 0x000001F7F2C45960, 16 bytes long.
 Data: <  &#195;&#242;&#247;           > 10 8F C3 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F7F2C38F10, 320 bytes long.
 Data: <`Y&#196;&#242;&#247;   &#224;&#246;&#195;&#242;&#247;   > 60 59 C4 F2 F7 01 00 00 E0 F6 C3 F2 F7 01 00 00 
{279} normal block at 0x000001F7F2C45AA0, 16 bytes long.
 Data: < f&#196;&#242;&#247;           > 10 66 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F7F2C45820, 16 bytes long.
 Data: <&#232;e&#196;&#242;&#247;           > E8 65 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F7F2C3F5C0, 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 0x000001F7F2C45BE0, 16 bytes long.
 Data: <&#192;e&#196;&#242;&#247;           > C0 65 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F7F2C3F500, 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 0x000001F7F2C460E0, 16 bytes long.
 Data: < e&#196;&#242;&#247;           > 08 65 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F7F2C457D0, 16 bytes long.
 Data: <&#224;d&#196;&#242;&#247;           > E0 64 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F7F2C45A50, 16 bytes long.
 Data: <&#184;d&#196;&#242;&#247;           > B8 64 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F7F2C45CD0, 16 bytes long.
 Data: < d&#196;&#242;&#247;           > 90 64 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F7F2C45EB0, 16 bytes long.
 Data: <hd&#196;&#242;&#247;           > 68 64 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F7F2C456E0, 16 bytes long.
 Data: <@d&#196;&#242;&#247;           > 40 64 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7F2C45D70, 16 bytes long.
 Data: <&#208;P&#196;&#242;&#247;           > D0 50 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F7F2C450D0, 40 bytes long.
 Data: <p]&#196;&#242;&#247;    &#135; &#244;&#247;   > 70 5D C4 F2 F7 01 00 00 00 87 8F F4 F7 01 00 00 
{265} normal block at 0x000001F7F2C45B90, 16 bytes long.
 Data: < d&#196;&#242;&#247;           > 20 64 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F7F2C45730, 16 bytes long.
 Data: <&#248;c&#196;&#242;&#247;           > F8 63 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F7F2C3E900, 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 0x000001F7F2C455A0, 16 bytes long.
 Data: <&#208;c&#196;&#242;&#247;           > D0 63 C4 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F7F2C463D0, 992 bytes long.
 Data: <&#160;U&#196;&#242;&#247;    &#233;&#195;&#242;&#247;   > A0 55 C4 F2 F7 01 00 00 00 E9 C3 F2 F7 01 00 00 
{97} normal block at 0x000001F7F2C3F2C0, 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 0x000001F7F2C406B0, 16 bytes long.
 Data: <&#192;&#247;&#194;&#242;&#247;           > C0 F7 C2 F2 F7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F7F2C2F7C0, 40 bytes long.
 Data: <&#176; &#196;&#242;&#247;   &#192;&#242;&#195;&#242;&#247;   > B0 06 C4 F2 F7 01 00 00 C0 F2 C3 F2 F7 01 00 00 
{74} normal block at 0x000001F7F2C40520, 16 bytes long.
 Data: < &#234;*&#138;&#246;           > 80 EA 2A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F7F2C404D0, 16 bytes long.
 Data: <@&#233;*&#138;&#246;           > 40 E9 2A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F7F2C3FC60, 16 bytes long.
 Data: <&#248;W'&#138;&#246;           > F8 57 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F7F2C40750, 16 bytes long.
 Data: <&#216;W'&#138;&#246;           > D8 57 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F7F2C3FF80, 16 bytes long.
 Data: <P '&#138;&#246;           > 50 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F7F2C3FF30, 16 bytes long.
 Data: <0 '&#138;&#246;           > 30 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F7F2C405C0, 16 bytes long.
 Data: <&#224; '&#138;&#246;           > E0 02 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F7F2C40430, 16 bytes long.
 Data: <  '&#138;&#246;           > 10 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F7F2C3FC10, 16 bytes long.
 Data: <p '&#138;&#246;           > 70 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F7F2C3FA30, 16 bytes long.
 Data: < &#192;%&#138;&#246;           > 18 C0 25 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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