Task 38650353

Name test_395-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND0888_0
Workunit 31594861
Created 23 Oct 2026, 23:17:38 UTC
Sent 23 Oct 2026, 23:35:15 UTC
Report deadline 28 Oct 2026, 23:35:15 UTC
Received 24 Oct 2026, 0:18:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622627
Run time 42 min 21 sec
CPU time 37 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.65 MB
Peak swap size 9.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:37:02 (34188): wrapper (7.9.26016): starting
20:37:02 (34188): 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
20:37:03 (34188): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:37:03 (34188): 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\2\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\2\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
21:18:06 (34188): C:/Windows/system32/cmd.exe exited; CPU time 2272.593750
21:18:06 (34188): 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: 42100609 bytes.
Dumping objects ->
{3835223} normal block at 0x0000019F4F3F70F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000019F4F3F79B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000019F4F3F7940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x0000019F4F3F75C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000019F4F3F7390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x0000019F5113C930, 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) : {3835135} normal block at 0x0000019F4F3CDBE0, 8 bytes long.
 Data: <  8O&#159;   > 00 00 38 4F 9F 01 00 00 
{3833977} normal block at 0x0000019F4F3CE4A0, 8 bytes long.
 Data: <0&#196;!Q&#159;   > 30 C4 21 51 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000019F4F3CD480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000019F4F3C6A70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000019F4F3D4450, 16 bytes long.
 Data: <&#184;N=O&#159;           > B8 4E 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000019F4F3D3BE0, 16 bytes long.
 Data: < N=O&#159;           > 90 4E 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000019F4F3CBC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000019F4F3D3B90, 16 bytes long.
 Data: <hN=O&#159;           > 68 4E 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000019F4F3D4040, 16 bytes long.
 Data: <@N=O&#159;           > 40 4E 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019F4F3D3820, 16 bytes long.
 Data: < N=O&#159;           > 18 4E 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019F4F3D4630, 16 bytes long.
 Data: <&#240;M=O&#159;           > F0 4D 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019F4F3CEDB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000019F4F3D4360, 16 bytes long.
 Data: <8&#148;<O&#159;           > 38 94 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019F4F3CC2D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000019F4F3D38C0, 16 bytes long.
 Data: < &#148;<O&#159;           > 10 94 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F4F3D45E0, 16 bytes long.
 Data: <&#232;&#147;<O&#159;           > E8 93 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019F4F3D3C30, 16 bytes long.
 Data: <&#192;&#147;<O&#159;           > C0 93 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F4F3D4310, 16 bytes long.
 Data: < &#147;<O&#159;           > 98 93 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019F4F3D44F0, 16 bytes long.
 Data: <p&#147;<O&#159;           > 70 93 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019F4F3D3FA0, 16 bytes long.
 Data: <H&#147;<O&#159;           > 48 93 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F4F3CC4B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000019F4F3D3A00, 16 bytes long.
 Data: < &#147;<O&#159;           > 20 93 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019F4F3C9320, 320 bytes long.
 Data: < :=O&#159;   &#176;&#196;<O&#159;   > 00 3A 3D 4F 9F 01 00 00 B0 C4 3C 4F 9F 01 00 00 
{284} normal block at 0x0000019F4F3D3B40, 16 bytes long.
 Data: <&#208;M=O&#159;           > D0 4D 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019F4F3D40E0, 16 bytes long.
 Data: <&#168;M=O&#159;           > A8 4D 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F4F3CB7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000019F4F3D42C0, 16 bytes long.
 Data: < M=O&#159;           > 80 4D 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F4F3CBBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000019F4F3D4400, 16 bytes long.
 Data: <&#200;L=O&#159;           > C8 4C 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019F4F3D44A0, 16 bytes long.
 Data: <&#160;L=O&#159;           > A0 4C 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F4F3D4720, 16 bytes long.
 Data: <xL=O&#159;           > 78 4C 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019F4F3D3DC0, 16 bytes long.
 Data: <PL=O&#159;           > 50 4C 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F4F3D4220, 16 bytes long.
 Data: <(L=O&#159;           > 28 4C 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019F4F3D3FF0, 16 bytes long.
 Data: < L=O&#159;           > 00 4C 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F4F3D3AF0, 16 bytes long.
 Data: < &#238;<O&#159;           > 90 EE 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019F4F3CEE90, 40 bytes long.
 Data: <&#240;:=O&#159;   0&#201; Q&#159;   > F0 3A 3D 4F 9F 01 00 00 30 C9 13 51 9F 01 00 00 
{270} normal block at 0x0000019F4F3D3AA0, 16 bytes long.
 Data: <&#224;K=O&#159;           > E0 4B 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019F4F3D46D0, 16 bytes long.
 Data: <&#184;K=O&#159;           > B8 4B 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019F4F3CBB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000019F4F3D43B0, 16 bytes long.
 Data: < K=O&#159;           > 90 4B 3D 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019F4F3D4B90, 992 bytes long.
 Data: <&#176;C=O&#159;   P&#187;<O&#159;   > B0 43 3D 4F 9F 01 00 00 50 BB 3C 4F 9F 01 00 00 
{102} normal block at 0x0000019F4F3CB730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000019F4F3CE540, 16 bytes long.
 Data: <&#240;&#235;<O&#159;           > F0 EB 3C 4F 9F 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000019F4F3CEBF0, 40 bytes long.
 Data: <@&#229;<O&#159;   0&#183;<O&#159;   > 40 E5 3C 4F 9F 01 00 00 30 B7 3C 4F 9F 01 00 00 
{79} normal block at 0x0000019F4F3CE3B0, 16 bytes long.
 Data: < &#234;+&#146;&#246;           > 80 EA 2B 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000019F4F3CEAE0, 16 bytes long.
 Data: <@&#233;+&#146;&#246;           > 40 E9 2B 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000019F4F3CDD20, 16 bytes long.
 Data: <&#248;W(&#146;&#246;           > F8 57 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000019F4F3CE2C0, 16 bytes long.
 Data: <&#216;W(&#146;&#246;           > D8 57 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000019F4F3CDC80, 16 bytes long.
 Data: <P (&#146;&#246;           > 50 04 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000019F4F3CEA90, 16 bytes long.
 Data: <0 (&#146;&#246;           > 30 04 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019F4F3CE590, 16 bytes long.
 Data: <&#224; (&#146;&#246;           > E0 02 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019F4F3CE450, 16 bytes long.
 Data: <  (&#146;&#246;           > 10 04 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019F4F3CE7C0, 16 bytes long.
 Data: <p (&#146;&#246;           > 70 04 28 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019F4F3CDF50, 16 bytes long.
 Data: < &#192;&&#146;&#246;           > 18 C0 26 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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