Task 38686783

Name test_811-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND5245_0
Workunit 31628196
Created 28 Oct 2026, 4:21:44 UTC
Sent 28 Oct 2026, 4:21:45 UTC
Report deadline 2 Nov 2026, 4:21:45 UTC
Received 28 Oct 2026, 5:16:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590723
Run time 54 min 29 sec
CPU time 47 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.40 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:22:57 (13424): wrapper (7.9.26016): starting
23:22:57 (13424): 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
23:22:58 (13424): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:22:58 (13424): 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
00:16:29 (13424): C:/Windows/system32/cmd.exe exited; CPU time 2838.968750
00:16:29 (13424): 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: 50187721 bytes.
Dumping objects ->
{3835508} normal block at 0x000001E1665A67B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001E1665A6660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835486} normal block at 0x000001E1665A6740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835475} normal block at 0x000001E1665A65F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000001E1665A6510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835433} normal block at 0x000001E16834CB80, 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) : {3835420} normal block at 0x000001E1665A1430, 8 bytes long.
 Data: <  &#180;f&#225;   > 00 00 B4 66 E1 01 00 00 
{3833967} normal block at 0x000001E1665A1D90, 8 bytes long.
 Data: < i=h&#225;   > 00 69 3D 68 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E166597A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E166598180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001E1665A7560, 16 bytes long.
 Data: <  Zf&#225;           > 88 7F 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E1665A7970, 16 bytes long.
 Data: <` Zf&#225;           > 60 7F 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E1665A2A00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001E1665A76A0, 16 bytes long.
 Data: <8 Zf&#225;           > 38 7F 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E1665A7B00, 16 bytes long.
 Data: <  Zf&#225;           > 10 7F 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E1665A7BA0, 16 bytes long.
 Data: <&#232;~Zf&#225;           > E8 7E 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E1665A7B50, 16 bytes long.
 Data: <&#192;~Zf&#225;           > C0 7E 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E1665A6270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001E1665A6E80, 16 bytes long.
 Data: <&#248;&#179;Yf&#225;           > F8 B3 59 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E1665A2BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001E1665A71F0, 16 bytes long.
 Data: <&#208;&#179;Yf&#225;           > D0 B3 59 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E1665A7060, 16 bytes long.
 Data: <&#168;&#179;Yf&#225;           > A8 B3 59 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E1665A7420, 16 bytes long.
 Data: < &#179;Yf&#225;           > 80 B3 59 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E1665A7010, 16 bytes long.
 Data: <X&#179;Yf&#225;           > 58 B3 59 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E1665A6E30, 16 bytes long.
 Data: <0&#179;Yf&#225;           > 30 B3 59 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E1665A6D90, 16 bytes long.
 Data: < &#179;Yf&#225;           > 08 B3 59 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E1665A2100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001E1665A7740, 16 bytes long.
 Data: <&#224;&#178;Yf&#225;           > E0 B2 59 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E16659B2E0, 320 bytes long.
 Data: <@wZf&#225;    !Zf&#225;   > 40 77 5A 66 E1 01 00 00 00 21 5A 66 E1 01 00 00 
{279} normal block at 0x000001E1665A7650, 16 bytes long.
 Data: <&#160;~Zf&#225;           > A0 7E 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E1665A6D40, 16 bytes long.
 Data: <x~Zf&#225;           > 78 7E 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E1665A2B20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001E1665A7920, 16 bytes long.
 Data: <P~Zf&#225;           > 50 7E 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1665A2640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001E1665A6FC0, 16 bytes long.
 Data: < }Zf&#225;           > 98 7D 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E1665A7290, 16 bytes long.
 Data: <p}Zf&#225;           > 70 7D 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E1665A79C0, 16 bytes long.
 Data: <H}Zf&#225;           > 48 7D 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E1665A7100, 16 bytes long.
 Data: < }Zf&#225;           > 20 7D 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E1665A7790, 16 bytes long.
 Data: <&#248;|Zf&#225;           > F8 7C 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E1665A6CA0, 16 bytes long.
 Data: <&#208;|Zf&#225;           > D0 7C 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E1665A74C0, 16 bytes long.
 Data: < bZf&#225;           > 00 62 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E1665A6200, 40 bytes long.
 Data: <&#192;tZf&#225;    &#203;4h&#225;   > C0 74 5A 66 E1 01 00 00 80 CB 34 68 E1 01 00 00 
{265} normal block at 0x000001E1665A7880, 16 bytes long.
 Data: <&#176;|Zf&#225;           > B0 7C 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E1665A7240, 16 bytes long.
 Data: < |Zf&#225;           > 88 7C 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E1665A22E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001E1665A78D0, 16 bytes long.
 Data: <`|Zf&#225;           > 60 7C 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E1665A7C60, 992 bytes long.
 Data: <&#208;xZf&#225;   &#224;"Zf&#225;   > D0 78 5A 66 E1 01 00 00 E0 22 5A 66 E1 01 00 00 
{97} normal block at 0x000001E1665A25E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001E1665A1AC0, 16 bytes long.
 Data: <&#176; Zf&#225;           > B0 0E 5A 66 E1 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001E1665A0EB0, 40 bytes long.
 Data: <&#192; Zf&#225;   &#224;%Zf&#225;   > C0 1A 5A 66 E1 01 00 00 E0 25 5A 66 E1 01 00 00 
{74} normal block at 0x000001E1665A1D40, 16 bytes long.
 Data: < &#234;&#160;&#176;&#246;           > 80 EA A0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E1665A1C50, 16 bytes long.
 Data: <@&#233;&#160;&#176;&#246;           > 40 E9 A0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E1665A1660, 16 bytes long.
 Data: <&#248;W &#176;&#246;           > F8 57 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E1665A12A0, 16 bytes long.
 Data: <&#216;W &#176;&#246;           > D8 57 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E1665A1520, 16 bytes long.
 Data: <P  &#176;&#246;           > 50 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E1665A1CA0, 16 bytes long.
 Data: <0  &#176;&#246;           > 30 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E1665A1390, 16 bytes long.
 Data: <&#224;  &#176;&#246;           > E0 02 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E1665A1A70, 16 bytes long.
 Data: <   &#176;&#246;           > 10 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E1665A0FD0, 16 bytes long.
 Data: <p  &#176;&#246;           > 70 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E1665A17F0, 16 bytes long.
 Data: < &#192;&#155;&#176;&#246;           > 18 C0 9B B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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