Task 38655009

Name test_631-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND0730_0
Workunit 31598790
Created 24 Oct 2026, 8:15:24 UTC
Sent 24 Oct 2026, 8:15:30 UTC
Report deadline 29 Oct 2026, 8:15:30 UTC
Received 24 Oct 2026, 10:09:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647196
Run time 1 hours 29 min 18 sec
CPU time 1 hours 17 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,219.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.36 MB
Peak swap size 6.88 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:43:47 (28828): wrapper (7.9.26016): starting
03:43:47 (28828): 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
03:43:50 (28828): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:43:50 (28828): 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
05:09:01 (28828): C:/Windows/system32/cmd.exe exited; CPU time 4635.812500
05:09:01 (28828): 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: 93020261 bytes.
Dumping objects ->
{3835428} normal block at 0x000001EB0F38D7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000001EB0D5A4570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000001EB0D5A4AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x000001EB0D5A4960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000001EB0D5A48F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x000001EB0F3DB500, 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) : {3835340} normal block at 0x000001EB0D59FE90, 8 bytes long.
 Data: <  &#169; &#235;   > 00 00 A9 0D EB 01 00 00 
{3833957} normal block at 0x000001EB0D59FB20, 8 bytes long.
 Data: <&#192;&#244;X &#235;   > C0 F4 58 0D EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EB0D5966B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EB0D597040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EB0D5A5FE0, 16 bytes long.
 Data: <&#168;eZ &#235;           > A8 65 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EB0D5A5F40, 16 bytes long.
 Data: < eZ &#235;           > 80 65 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EB0D5A12A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EB0D5A5AE0, 16 bytes long.
 Data: <XeZ &#235;           > 58 65 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EB0D5A5EF0, 16 bytes long.
 Data: <0eZ &#235;           > 30 65 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EB0D5A5F90, 16 bytes long.
 Data: < eZ &#235;           > 08 65 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EB0D5A5590, 16 bytes long.
 Data: <&#224;dZ &#235;           > E0 64 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EB0D5A4650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EB0D5A5A40, 16 bytes long.
 Data: <h&#159;Y &#235;           > 68 9F 59 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB0D5A0BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EB0D5A5540, 16 bytes long.
 Data: <@&#159;Y &#235;           > 40 9F 59 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB0D5A5EA0, 16 bytes long.
 Data: < &#159;Y &#235;           > 18 9F 59 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB0D5A59F0, 16 bytes long.
 Data: <&#240;&#158;Y &#235;           > F0 9E 59 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB0D5A59A0, 16 bytes long.
 Data: <&#200;&#158;Y &#235;           > C8 9E 59 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EB0D5A5310, 16 bytes long.
 Data: <&#160;&#158;Y &#235;           > A0 9E 59 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB0D5A5950, 16 bytes long.
 Data: <x&#158;Y &#235;           > 78 9E 59 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EB0D5A0880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EB0D5A57C0, 16 bytes long.
 Data: <P&#158;Y &#235;           > 50 9E 59 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EB0D599E50, 320 bytes long.
 Data: <&#192;WZ &#235;     Z &#235;   > C0 57 5A 0D EB 01 00 00 80 08 5A 0D EB 01 00 00 
{274} normal block at 0x000001EB0D5A5770, 16 bytes long.
 Data: <&#192;dZ &#235;           > C0 64 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB0D5A5450, 16 bytes long.
 Data: < dZ &#235;           > 98 64 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EB0D5A0D60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EB0D5A5630, 16 bytes long.
 Data: <pdZ &#235;           > 70 64 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EB0D5A1420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EB0D5A52C0, 16 bytes long.
 Data: <&#184;cZ &#235;           > B8 63 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EB0D5A5D10, 16 bytes long.
 Data: < cZ &#235;           > 90 63 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EB0D5A6210, 16 bytes long.
 Data: <hcZ &#235;           > 68 63 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB0D5A58B0, 16 bytes long.
 Data: <@cZ &#235;           > 40 63 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB0D5A5720, 16 bytes long.
 Data: < cZ &#235;           > 18 63 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB0D5A61C0, 16 bytes long.
 Data: <&#240;bZ &#235;           > F0 62 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB0D5A5E50, 16 bytes long.
 Data: <&#224;EZ &#235;           > E0 45 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EB0D5A45E0, 40 bytes long.
 Data: <P^Z &#235;    &#181;= &#235;   > 50 5E 5A 0D EB 01 00 00 00 B5 3D 0F EB 01 00 00 
{260} normal block at 0x000001EB0D5A56D0, 16 bytes long.
 Data: <&#208;bZ &#235;           > D0 62 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EB0D5A5860, 16 bytes long.
 Data: <&#168;bZ &#235;           > A8 62 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EB0D5A0D00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EB0D5A5E00, 16 bytes long.
 Data: < bZ &#235;           > 80 62 5A 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EB0D5A6280, 992 bytes long.
 Data: < ^Z &#235;     Z &#235;   > 00 5E 5A 0D EB 01 00 00 00 0D 5A 0D EB 01 00 00 
{92} normal block at 0x000001EB0D5A09A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EB0D5A0250, 16 bytes long.
 Data: <0&#227;X &#235;           > 30 E3 58 0D EB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EB0D58E330, 40 bytes long.
 Data: <P Z &#235;   &#160;	Z &#235;   > 50 02 5A 0D EB 01 00 00 A0 09 5A 0D EB 01 00 00 
{69} normal block at 0x000001EB0D59FDA0, 16 bytes long.
 Data: < &#234;:&#130;&#246;           > 80 EA 3A 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EB0D5A0110, 16 bytes long.
 Data: <@&#233;:&#130;&#246;           > 40 E9 3A 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EB0D5A02A0, 16 bytes long.
 Data: <&#248;W7&#130;&#246;           > F8 57 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EB0D59F850, 16 bytes long.
 Data: <&#216;W7&#130;&#246;           > D8 57 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EB0D5A00C0, 16 bytes long.
 Data: <P 7&#130;&#246;           > 50 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB0D59F710, 16 bytes long.
 Data: <0 7&#130;&#246;           > 30 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EB0D59F9E0, 16 bytes long.
 Data: <&#224; 7&#130;&#246;           > E0 02 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EB0D59FB70, 16 bytes long.
 Data: <  7&#130;&#246;           > 10 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB0D59FE40, 16 bytes long.
 Data: <p 7&#130;&#246;           > 70 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EB0D59F5D0, 16 bytes long.
 Data: < &#192;5&#130;&#246;           > 18 C0 35 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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