Task 38651338

Name test_876-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND2238_1
Workunit 31594765
Created 24 Oct 2026, 1:27:39 UTC
Sent 24 Oct 2026, 1:38:51 UTC
Report deadline 29 Oct 2026, 1:38:51 UTC
Received 24 Oct 2026, 4:25:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 35 min 56 sec
CPU time 35 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,104.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.43 MB
Peak swap size 14.34 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:38:34 (19436): wrapper (7.9.26016): starting
06:38:34 (19436): 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
06:38:36 (19436): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:38:36 (19436): 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\31\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\31\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
07:17:58 (19436): C:/Windows/system32/cmd.exe exited; CPU time 2156.015625
07:17:58 (19436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 bytes in 8 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: 53574867 bytes.
Dumping objects ->
{3835234} normal block at 0x000001AC825A17C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001AC825A19F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001AC825A13D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x000001AC825A1E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001AC825A1980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x000001AC826962A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x000001AC826F1050, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835145} normal block at 0x000001AC808A7940, 8 bytes long.
 Data: <  &#129;&#128;&#172;   > 00 00 81 80 AC 01 00 00 
{3834543} normal block at 0x000001AC826F0E70, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001AC808A75D0, 8 bytes long.
 Data: <&#144; o&#130;&#172;   > 90 1A 6F 82 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001AC808B1060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AC8089AA20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001AC808B28C0, 16 bytes long.
 Data: <&#168;B&#139;&#128;&#172;           > A8 42 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC808B2730, 16 bytes long.
 Data: <&#128;B&#139;&#128;&#172;           > 80 42 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC808AD170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001AC808B24B0, 16 bytes long.
 Data: <XB&#139;&#128;&#172;           > 58 42 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC808B2D20, 16 bytes long.
 Data: <0B&#139;&#128;&#172;           > 30 42 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AC808B2B40, 16 bytes long.
 Data: < B&#139;&#128;&#172;           > 08 42 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC808B2A50, 16 bytes long.
 Data: <&#224;A&#139;&#128;&#172;           > E0 41 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AC808ABA30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001AC808B2EB0, 16 bytes long.
 Data: <&#200;&#187;&#137;&#128;&#172;           > C8 BB 89 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC808AD3B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001AC808B2280, 16 bytes long.
 Data: <&#160;&#187;&#137;&#128;&#172;           > A0 BB 89 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC808B25F0, 16 bytes long.
 Data: <x&#187;&#137;&#128;&#172;           > 78 BB 89 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC808B2CD0, 16 bytes long.
 Data: <P&#187;&#137;&#128;&#172;           > 50 BB 89 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC808B2F00, 16 bytes long.
 Data: <(&#187;&#137;&#128;&#172;           > 28 BB 89 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AC808B1FB0, 16 bytes long.
 Data: < &#187;&#137;&#128;&#172;           > 00 BB 89 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC808B2460, 16 bytes long.
 Data: <&#216;&#186;&#137;&#128;&#172;           > D8 BA 89 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AC808AD2F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001AC808B2E60, 16 bytes long.
 Data: <&#176;&#186;&#137;&#128;&#172;           > B0 BA 89 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC8089BAB0, 320 bytes long.
 Data: <`.&#139;&#128;&#172;   &#240;&#210;&#138;&#128;&#172;   > 60 2E 8B 80 AC 01 00 00 F0 D2 8A 80 AC 01 00 00 
{267} normal block at 0x000001AC808B2AF0, 16 bytes long.
 Data: <&#192;A&#139;&#128;&#172;           > C0 41 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC808B2E10, 16 bytes long.
 Data: < A&#139;&#128;&#172;           > 98 41 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AC808ACDB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001AC808B2410, 16 bytes long.
 Data: <pA&#139;&#128;&#172;           > 70 41 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC808AD110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001AC808B2B90, 16 bytes long.
 Data: <&#184;@&#139;&#128;&#172;           > B8 40 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AC808B26E0, 16 bytes long.
 Data: <&#144;@&#139;&#128;&#172;           > 90 40 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC808B2C80, 16 bytes long.
 Data: <h@&#139;&#128;&#172;           > 68 40 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AC808B2690, 16 bytes long.
 Data: <@@&#139;&#128;&#172;           > 40 40 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC808B2640, 16 bytes long.
 Data: < @&#139;&#128;&#172;           > 18 40 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC808B2AA0, 16 bytes long.
 Data: <&#240;?&#139;&#128;&#172;           > F0 3F 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AC808B23C0, 16 bytes long.
 Data: <&#192; &#138;&#128;&#172;           > C0 B9 8A 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AC808AB9C0, 40 bytes long.
 Data: <&#192;#&#139;&#128;&#172;   &#160;bi&#130;&#172;   > C0 23 8B 80 AC 01 00 00 A0 62 69 82 AC 01 00 00 
{253} normal block at 0x000001AC808B2870, 16 bytes long.
 Data: <&#208;?&#139;&#128;&#172;           > D0 3F 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AC808B2370, 16 bytes long.
 Data: <&#168;?&#139;&#128;&#172;           > A8 3F 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001AC808AD0B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001AC808B2320, 16 bytes long.
 Data: <&#128;?&#139;&#128;&#172;           > 80 3F 8B 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001AC808B3F80, 992 bytes long.
 Data: < #&#139;&#128;&#172;   &#176;&#208;&#138;&#128;&#172;   > 20 23 8B 80 AC 01 00 00 B0 D0 8A 80 AC 01 00 00 
{85} normal block at 0x000001AC808AD650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001AC808A79E0, 16 bytes long.
 Data: <p&#184;&#138;&#128;&#172;           > 70 B8 8A 80 AC 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001AC808AB870, 40 bytes long.
 Data: <&#224;y&#138;&#128;&#172;   P&#214;&#138;&#128;&#172;   > E0 79 8A 80 AC 01 00 00 50 D6 8A 80 AC 01 00 00 
{62} normal block at 0x000001AC808A7490, 16 bytes long.
 Data: <&#128;&#234;&#232;&#219;&#246;           > 80 EA E8 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC808A6AE0, 16 bytes long.
 Data: <@&#233;&#232;&#219;&#246;           > 40 E9 E8 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC808A6C70, 16 bytes long.
 Data: <&#248;W&#229;&#219;&#246;           > F8 57 E5 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC808A7210, 16 bytes long.
 Data: <&#216;W&#229;&#219;&#246;           > D8 57 E5 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC808A6A90, 16 bytes long.
 Data: <P &#229;&#219;&#246;           > 50 04 E5 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AC808A6D60, 16 bytes long.
 Data: <0 &#229;&#219;&#246;           > 30 04 E5 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AC808A7300, 16 bytes long.
 Data: <&#224; &#229;&#219;&#246;           > E0 02 E5 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AC808A7080, 16 bytes long.
 Data: <  &#229;&#219;&#246;           > 10 04 E5 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AC808A71C0, 16 bytes long.
 Data: <p &#229;&#219;&#246;           > 70 04 E5 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001AC808A6CC0, 16 bytes long.
 Data: < &#192;&#227;&#219;&#246;           > 18 C0 E3 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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