Task 38668750

Name test_948-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND7981_0
Workunit 31611199
Created 25 Oct 2026, 12:39:29 UTC
Sent 25 Oct 2026, 12:39:34 UTC
Report deadline 30 Oct 2026, 12:39:34 UTC
Received 25 Oct 2026, 13:14:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 21 min 34 sec
CPU time 19 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.28 MB
Peak swap size 13.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:40:45 (44224): wrapper (7.9.26016): starting
07:40:45 (44224): 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
07:40:47 (44224): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:40:47 (44224): 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\24\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\24\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
08:01:23 (44224): C:/Windows/system32/cmd.exe exited; CPU time 1165.640625
08:01:23 (44224): 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: 26814437 bytes.
Dumping objects ->
{3835497} normal block at 0x0000025962BD56B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835486} normal block at 0x0000025962BD5640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x0000025962BD52C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835464} normal block at 0x0000025962BD5560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835453} normal block at 0x0000025962BD5170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835422} normal block at 0x0000025964A0B800, 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) : {3835409} normal block at 0x0000025962BD0310, 8 bytes long.
 Data: <  'cY   > 00 00 27 63 59 02 00 00 
{3833969} normal block at 0x0000025962BD0B30, 8 bytes long.
 Data: <p&#222;&#187;bY   > 70 DE BB 62 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000025962BD2090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025962BC7AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000025962BD6030, 16 bytes long.
 Data: <&#248;o&#189;bY           > F8 6F BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025962BD66C0, 16 bytes long.
 Data: <&#208;o&#189;bY           > D0 6F BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025962BCE7B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000025962BD5D60, 16 bytes long.
 Data: <&#168;o&#189;bY           > A8 6F BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025962BD5E00, 16 bytes long.
 Data: < o&#189;bY           > 80 6F BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025962BD6300, 16 bytes long.
 Data: <Xo&#189;bY           > 58 6F BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025962BD6AD0, 16 bytes long.
 Data: <0o&#189;bY           > 30 6F BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025962BD5790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000025962BD6620, 16 bytes long.
 Data: <x&#200;&#187;bY           > 78 C8 BB 62 59 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025962BCE3F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000025962BD6490, 16 bytes long.
 Data: <P&#200;&#187;bY           > 50 C8 BB 62 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025962BD62B0, 16 bytes long.
 Data: <(&#200;&#187;bY           > 28 C8 BB 62 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025962BD6B20, 16 bytes long.
 Data: < &#200;&#187;bY           > 00 C8 BB 62 59 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025962BD6210, 16 bytes long.
 Data: <&#216;&#199;&#187;bY           > D8 C7 BB 62 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025962BD5D10, 16 bytes long.
 Data: <&#176;&#199;&#187;bY           > B0 C7 BB 62 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025962BD6580, 16 bytes long.
 Data: < &#199;&#187;bY           > 88 C7 BB 62 59 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025962BCDBB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000025962BD6A80, 16 bytes long.
 Data: <`&#199;&#187;bY           > 60 C7 BB 62 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025962BBC760, 320 bytes long.
 Data: < j&#189;bY   &#176;&#219;&#188;bY   > 80 6A BD 62 59 02 00 00 B0 DB BC 62 59 02 00 00 
{280} normal block at 0x0000025962BD6B70, 16 bytes long.
 Data: < o&#189;bY           > 10 6F BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025962BD61C0, 16 bytes long.
 Data: <&#232;n&#189;bY           > E8 6E BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025962BCE8D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000025962BD6170, 16 bytes long.
 Data: <&#192;n&#189;bY           > C0 6E BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025962BCDE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000025962BD6A30, 16 bytes long.
 Data: < n&#189;bY           > 08 6E BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025962BD6670, 16 bytes long.
 Data: <&#224;m&#189;bY           > E0 6D BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025962BD6C60, 16 bytes long.
 Data: <&#184;m&#189;bY           > B8 6D BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025962BD5DB0, 16 bytes long.
 Data: < m&#189;bY           > 90 6D BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025962BD69E0, 16 bytes long.
 Data: <hm&#189;bY           > 68 6D BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025962BD6120, 16 bytes long.
 Data: <@m&#189;bY           > 40 6D BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025962BD5E50, 16 bytes long.
 Data: <0S&#189;bY           > 30 53 BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025962BD5330, 40 bytes long.
 Data: <P^&#189;bY    &#184;&#160;dY   > 50 5E BD 62 59 02 00 00 00 B8 A0 64 59 02 00 00 
{266} normal block at 0x0000025962BD6440, 16 bytes long.
 Data: < m&#189;bY           > 20 6D BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025962BD6260, 16 bytes long.
 Data: <&#248;l&#189;bY           > F8 6C BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025962BCDCD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000025962BD63F0, 16 bytes long.
 Data: <&#208;l&#189;bY           > D0 6C BD 62 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025962BD6CD0, 992 bytes long.
 Data: <&#240;c&#189;bY   &#208;&#220;&#188;bY   > F0 63 BD 62 59 02 00 00 D0 DC BC 62 59 02 00 00 
{98} normal block at 0x0000025962BCE0F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000025962BD0AE0, 16 bytes long.
 Data: < M&#188;bY           > 20 4D BC 62 59 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000025962BC4D20, 40 bytes long.
 Data: <&#224; &#189;bY   &#240;&#224;&#188;bY   > E0 0A BD 62 59 02 00 00 F0 E0 BC 62 59 02 00 00 
{75} normal block at 0x0000025962BCFDC0, 16 bytes long.
 Data: < &#234;&#247;&#208;&#246;           > 80 EA F7 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025962BD0450, 16 bytes long.
 Data: <@&#233;&#247;&#208;&#246;           > 40 E9 F7 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025962BD0630, 16 bytes long.
 Data: <&#248;W&#244;&#208;&#246;           > F8 57 F4 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025962BCFF00, 16 bytes long.
 Data: <&#216;W&#244;&#208;&#246;           > D8 57 F4 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025962BCFD20, 16 bytes long.
 Data: <P &#244;&#208;&#246;           > 50 04 F4 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025962BCFE60, 16 bytes long.
 Data: <0 &#244;&#208;&#246;           > 30 04 F4 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025962BD0A90, 16 bytes long.
 Data: <&#224; &#244;&#208;&#246;           > E0 02 F4 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025962BD0810, 16 bytes long.
 Data: <  &#244;&#208;&#246;           > 10 04 F4 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025962BD09A0, 16 bytes long.
 Data: <p &#244;&#208;&#246;           > 70 04 F4 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025962BD0090, 16 bytes long.
 Data: < &#192;&#242;&#208;&#246;           > 18 C0 F2 D0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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