Task 38687053

Name test_680-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND3546_0
Workunit 31628459
Created 28 Oct 2026, 5:45:54 UTC
Sent 28 Oct 2026, 5:46:02 UTC
Report deadline 2 Nov 2026, 5:46:02 UTC
Received 28 Oct 2026, 9:06:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653191
Run time 23 min 28 sec
CPU time 21 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.86 MB
Peak swap size 6.93 GB
Peak disk usage 3.81 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:43:05 (21900): wrapper (7.9.26016): starting
09:43:05 (21900): 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
09:43:06 (21900): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:43:06 (21900): 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\3\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\3\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
10:05:31 (21900): C:/Windows/system32/cmd.exe exited; CPU time 1288.515625
10:05:31 (21900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 22606455 bytes.
Dumping objects ->
{3835601} normal block at 0x00000282D4B2FAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835590} normal block at 0x00000282D4B2FF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835579} normal block at 0x00000282D4B30680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835568} normal block at 0x00000282D4B30610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x00000282D2E64900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835526} normal block at 0x00000282D4BAB280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x00000282D4BBE230, 102 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) : {3835512} normal block at 0x00000282D2E5EB80, 8 bytes long.
 Data: <  I&#211;&#130;   > 00 00 49 D3 82 02 00 00 
{3834713} normal block at 0x00000282D4BBE2E0, 102 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 0x00000282D2E5EB30, 8 bytes long.
 Data: < Y&#195;&#212;&#130;   > 90 59 C3 D4 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000282D2E60F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000282D2E569C0, 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 0x00000282D2E65880, 16 bytes long.
 Data: <xg&#230;&#210;&#130;           > 78 67 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000282D2E65650, 16 bytes long.
 Data: <Pg&#230;&#210;&#130;           > 50 67 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000282D2E60020, 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 0x00000282D2E66050, 16 bytes long.
 Data: <(g&#230;&#210;&#130;           > 28 67 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000282D2E65EC0, 16 bytes long.
 Data: < g&#230;&#210;&#130;           > 00 67 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000282D2E65740, 16 bytes long.
 Data: <&#216;f&#230;&#210;&#130;           > D8 66 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000282D2E65AB0, 16 bytes long.
 Data: <&#176;f&#230;&#210;&#130;           > B0 66 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000282D2E64BA0, 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 0x00000282D2E66190, 16 bytes long.
 Data: <(&#230;&#229;&#210;&#130;           > 28 E6 E5 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000282D2E5FFC0, 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 0x00000282D2E65DD0, 16 bytes long.
 Data: < &#230;&#229;&#210;&#130;           > 00 E6 E5 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000282D2E65E70, 16 bytes long.
 Data: <&#216;&#229;&#229;&#210;&#130;           > D8 E5 E5 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000282D2E65970, 16 bytes long.
 Data: <&#176;&#229;&#229;&#210;&#130;           > B0 E5 E5 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000282D2E65F60, 16 bytes long.
 Data: < &#229;&#229;&#210;&#130;           > 88 E5 E5 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000282D2E65A10, 16 bytes long.
 Data: <`&#229;&#229;&#210;&#130;           > 60 E5 E5 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000282D2E65330, 16 bytes long.
 Data: <8&#229;&#229;&#210;&#130;           > 38 E5 E5 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000282D2E600E0, 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 0x00000282D2E65C40, 16 bytes long.
 Data: < &#229;&#229;&#210;&#130;           > 10 E5 E5 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000282D2E5E510, 320 bytes long.
 Data: <@\&#230;&#210;&#130;   &#224; &#230;&#210;&#130;   > 40 5C E6 D2 82 02 00 00 E0 00 E6 D2 82 02 00 00 
{276} normal block at 0x00000282D2E66140, 16 bytes long.
 Data: < f&#230;&#210;&#130;           > 90 66 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000282D2E66230, 16 bytes long.
 Data: <hf&#230;&#210;&#130;           > 68 66 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000282D2E60320, 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 0x00000282D2E654C0, 16 bytes long.
 Data: <@f&#230;&#210;&#130;           > 40 66 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000282D2E5FA20, 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 0x00000282D2E65D80, 16 bytes long.
 Data: < e&#230;&#210;&#130;           > 88 65 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000282D2E65920, 16 bytes long.
 Data: <`e&#230;&#210;&#130;           > 60 65 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000282D2E660F0, 16 bytes long.
 Data: <8e&#230;&#210;&#130;           > 38 65 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000282D2E65790, 16 bytes long.
 Data: < e&#230;&#210;&#130;           > 10 65 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000282D2E656A0, 16 bytes long.
 Data: <&#232;d&#230;&#210;&#130;           > E8 64 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000282D2E659C0, 16 bytes long.
 Data: <&#192;d&#230;&#210;&#130;           > C0 64 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000282D2E65E20, 16 bytes long.
 Data: < L&#230;&#210;&#130;           > 10 4C E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000282D2E64C10, 40 bytes long.
 Data: < ^&#230;&#210;&#130;     &#186;&#212;&#130;   > 20 5E E6 D2 82 02 00 00 80 B2 BA D4 82 02 00 00 
{262} normal block at 0x00000282D2E65D30, 16 bytes long.
 Data: <&#160;d&#230;&#210;&#130;           > A0 64 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000282D2E653D0, 16 bytes long.
 Data: <xd&#230;&#210;&#130;           > 78 64 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000282D2E5F9C0, 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 0x00000282D2E655B0, 16 bytes long.
 Data: <Pd&#230;&#210;&#130;           > 50 64 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000282D2E66450, 992 bytes long.
 Data: <&#176;U&#230;&#210;&#130;   &#192;&#249;&#229;&#210;&#130;   > B0 55 E6 D2 82 02 00 00 C0 F9 E5 D2 82 02 00 00 
{94} normal block at 0x00000282D2E5FE40, 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 0x00000282D2E5EA90, 16 bytes long.
 Data: <pI&#230;&#210;&#130;           > 70 49 E6 D2 82 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000282D2E64970, 40 bytes long.
 Data: < &#234;&#229;&#210;&#130;   @&#254;&#229;&#210;&#130;   > 90 EA E5 D2 82 02 00 00 40 FE E5 D2 82 02 00 00 
{71} normal block at 0x00000282D2E5E810, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000282D2E5F260, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000282D2E5E860, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000282D2E5E7C0, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000282D2E5F6C0, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000282D2E5F210, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000282D2E5F670, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000282D2E5F2B0, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000282D2E5EA40, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000282D2E5E770, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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