Task 38649422

Name test_445-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND1642_0
Workunit 31594072
Created 23 Oct 2026, 21:18:26 UTC
Sent 23 Oct 2026, 21:32:57 UTC
Report deadline 28 Oct 2026, 21:32:57 UTC
Received 23 Oct 2026, 23:23:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654777
Run time 41 min 13 sec
CPU time 38 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.62 MB
Peak swap size 13.06 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:41:17 (16600): wrapper (7.9.26016): starting
23:41:17 (16600): 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
23:41:19 (16600): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:41:19 (16600): 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
00:21:07 (16600): C:/Windows/system32/cmd.exe exited; CPU time 2286.906250
00:21:07 (16600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 29643975 bytes.
Dumping objects ->
{3835236} normal block at 0x000001862D8C8A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001862D8C9150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001862D8C8DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001862BC847B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001862BC849E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001862D8D5400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001862BCDAD60, 141 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) : {3835147} normal block at 0x000001862BC7F280, 8 bytes long.
 Data: <  &#192;+&#134;   > 00 00 C0 2B 86 01 00 00 
{3834546} normal block at 0x000001862BCDBB30, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001862BC7F0F0, 8 bytes long.
 Data: <&#160;Y&#147;-&#134;   > A0 59 93 2D 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001862BC81070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001862BC76350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001862BC85920, 16 bytes long.
 Data: <&#200;e&#200;+&#134;           > C8 65 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001862BC85DD0, 16 bytes long.
 Data: <&#160;e&#200;+&#134;           > A0 65 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001862BC80160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001862BC85A10, 16 bytes long.
 Data: <xe&#200;+&#134;           > 78 65 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001862BC852E0, 16 bytes long.
 Data: <Pe&#200;+&#134;           > 50 65 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001862BC85880, 16 bytes long.
 Data: <(e&#200;+&#134;           > 28 65 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001862BC85830, 16 bytes long.
 Data: < e&#200;+&#134;           > 00 65 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001862BC84820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001862BC85D80, 16 bytes long.
 Data: <&#232;&#181;&#198;+&#134;           > E8 B5 C6 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001862BC80100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001862BC860A0, 16 bytes long.
 Data: <&#192;&#181;&#198;+&#134;           > C0 B5 C6 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001862BC85D30, 16 bytes long.
 Data: < &#181;&#198;+&#134;           > 98 B5 C6 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001862BC85420, 16 bytes long.
 Data: <p&#181;&#198;+&#134;           > 70 B5 C6 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001862BC85A60, 16 bytes long.
 Data: <H&#181;&#198;+&#134;           > 48 B5 C6 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001862BC857E0, 16 bytes long.
 Data: < &#181;&#198;+&#134;           > 20 B5 C6 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001862BC85C40, 16 bytes long.
 Data: <&#248;&#180;&#198;+&#134;           > F8 B4 C6 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001862BC80400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001862BC85BF0, 16 bytes long.
 Data: <&#208;&#180;&#198;+&#134;           > D0 B4 C6 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001862BC6B4D0, 320 bytes long.
 Data: <&#240;[&#200;+&#134;     &#200;+&#134;   > F0 5B C8 2B 86 01 00 00 00 04 C8 2B 86 01 00 00 
{276} normal block at 0x000001862BC85740, 16 bytes long.
 Data: <&#224;d&#200;+&#134;           > E0 64 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001862BC861E0, 16 bytes long.
 Data: <&#184;d&#200;+&#134;           > B8 64 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001862BC800A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001862BC86190, 16 bytes long.
 Data: < d&#200;+&#134;           > 90 64 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001862BC803A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001862BC856F0, 16 bytes long.
 Data: <&#216;c&#200;+&#134;           > D8 63 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001862BC85380, 16 bytes long.
 Data: <&#176;c&#200;+&#134;           > B0 63 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001862BC859C0, 16 bytes long.
 Data: < c&#200;+&#134;           > 88 63 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001862BC85B00, 16 bytes long.
 Data: <`c&#200;+&#134;           > 60 63 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001862BC86140, 16 bytes long.
 Data: <8c&#200;+&#134;           > 38 63 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001862BC85AB0, 16 bytes long.
 Data: < c&#200;+&#134;           > 10 63 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001862BC85B50, 16 bytes long.
 Data: < H&#200;+&#134;           > 90 48 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001862BC84890, 40 bytes long.
 Data: <P[&#200;+&#134;    T -&#134;   > 50 5B C8 2B 86 01 00 00 00 54 8D 2D 86 01 00 00 
{262} normal block at 0x000001862BC85BA0, 16 bytes long.
 Data: <&#240;b&#200;+&#134;           > F0 62 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001862BC856A0, 16 bytes long.
 Data: <&#200;b&#200;+&#134;           > C8 62 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001862BC80340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001862BC860F0, 16 bytes long.
 Data: <&#160;b&#200;+&#134;           > A0 62 C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001862BC862A0, 992 bytes long.
 Data: <&#240;`&#200;+&#134;   @ &#200;+&#134;   > F0 60 C8 2B 86 01 00 00 40 03 C8 2B 86 01 00 00 
{94} normal block at 0x000001862BC7F980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001862BC7E830, 16 bytes long.
 Data: <0K&#200;+&#134;           > 30 4B C8 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001862BC84B30, 40 bytes long.
 Data: <0&#232;&#199;+&#134;    &#249;&#199;+&#134;   > 30 E8 C7 2B 86 01 00 00 80 F9 C7 2B 86 01 00 00 
{71} normal block at 0x000001862BC7F460, 16 bytes long.
 Data: < &#234; &#188;&#246;           > 80 EA 10 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001862BC7EBA0, 16 bytes long.
 Data: <@&#233; &#188;&#246;           > 40 E9 10 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001862BC7E8D0, 16 bytes long.
 Data: <&#248;W &#188;&#246;           > F8 57 0D BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001862BC7EF60, 16 bytes long.
 Data: <&#216;W &#188;&#246;           > D8 57 0D BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001862BC7F000, 16 bytes long.
 Data: <P  &#188;&#246;           > 50 04 0D BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001862BC7F230, 16 bytes long.
 Data: <0  &#188;&#246;           > 30 04 0D BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001862BC7EE20, 16 bytes long.
 Data: <&#224;  &#188;&#246;           > E0 02 0D BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001862BC7EFB0, 16 bytes long.
 Data: <   &#188;&#246;           > 10 04 0D BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001862BC7F320, 16 bytes long.
 Data: <p  &#188;&#246;           > 70 04 0D BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001862BC7F2D0, 16 bytes long.
 Data: < &#192; &#188;&#246;           > 18 C0 0B BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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