Task 38678731

Name test_820-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND8330_0
Workunit 31620538
Created 26 Oct 2026, 18:18:54 UTC
Sent 26 Oct 2026, 18:19:01 UTC
Report deadline 31 Oct 2026, 18:19:01 UTC
Received 26 Oct 2026, 18:51:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616901
Run time 31 min 29 sec
CPU time 30 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,398.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.92 MB
Peak swap size 12.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:20:20 (27764): wrapper (7.9.26016): starting
21:20:20 (27764): 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
21:20:22 (27764): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:20:22 (27764): 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
21:50:49 (27764): C:/Windows/system32/cmd.exe exited; CPU time 1805.515625
21:50:49 (27764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 31749375 bytes.
Dumping objects ->
{3835298} normal block at 0x0000022311D54440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000022311D54C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000022311D54590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000022311D551D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002230FFD4BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000022311CC9830, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002231002D6A0, 140 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) : {3835209} normal block at 0x000002230FFCDB50, 8 bytes long.
 Data: <  < #   > 00 00 3C 10 23 02 00 00 
{3834580} normal block at 0x000002231002CF50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002230FFCD5B0, 8 bytes long.
 Data: < W&#210; #   > 20 57 D2 11 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002230FFD1C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002230FFC6640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002230FFD5D60, 16 bytes long.
 Data: <&#184;k&#253; #           > B8 6B FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002230FFD5720, 16 bytes long.
 Data: < k&#253; #           > 90 6B FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002230FFCF7A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002230FFD5EF0, 16 bytes long.
 Data: <hk&#253; #           > 68 6B FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002230FFD5BD0, 16 bytes long.
 Data: <@k&#253; #           > 40 6B FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002230FFD5F90, 16 bytes long.
 Data: < k&#253; #           > 18 6B FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002230FFD5CC0, 16 bytes long.
 Data: <&#240;j&#253; #           > F0 6A FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002230FFD4FE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002230FFD6030, 16 bytes long.
 Data: <&#168;&#183;&#251; #           > A8 B7 FB 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002230FFCF080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002230FFD5FE0, 16 bytes long.
 Data: < &#183;&#251; #           > 80 B7 FB 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002230FFD6670, 16 bytes long.
 Data: <X&#183;&#251; #           > 58 B7 FB 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002230FFD5EA0, 16 bytes long.
 Data: <0&#183;&#251; #           > 30 B7 FB 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002230FFD57C0, 16 bytes long.
 Data: < &#183;&#251; #           > 08 B7 FB 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002230FFD6490, 16 bytes long.
 Data: <&#224;&#182;&#251; #           > E0 B6 FB 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002230FFD59A0, 16 bytes long.
 Data: <&#184;&#182;&#251; #           > B8 B6 FB 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002230FFCFDA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002230FFD6620, 16 bytes long.
 Data: < &#182;&#251; #           > 90 B6 FB 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002230FFBB690, 320 bytes long.
 Data: < f&#253; #   &#160;&#253;&#252; #   > 20 66 FD 0F 23 02 00 00 A0 FD FC 0F 23 02 00 00 
{278} normal block at 0x000002230FFD5AE0, 16 bytes long.
 Data: <&#208;j&#253; #           > D0 6A FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002230FFD6120, 16 bytes long.
 Data: <&#168;j&#253; #           > A8 6A FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002230FFCF380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002230FFD60D0, 16 bytes long.
 Data: < j&#253; #           > 80 6A FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002230FFCFAA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002230FFD6530, 16 bytes long.
 Data: <&#200;i&#253; #           > C8 69 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002230FFD65D0, 16 bytes long.
 Data: <&#160;i&#253; #           > A0 69 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002230FFD63A0, 16 bytes long.
 Data: <xi&#253; #           > 78 69 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002230FFD6440, 16 bytes long.
 Data: <Pi&#253; #           > 50 69 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002230FFD6580, 16 bytes long.
 Data: <(i&#253; #           > 28 69 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002230FFD5A90, 16 bytes long.
 Data: < i&#253; #           > 00 69 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002230FFD5A40, 16 bytes long.
 Data: <pO&#253; #           > 70 4F FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002230FFD4F70, 40 bytes long.
 Data: <@Z&#253; #   0 &#204; #   > 40 5A FD 0F 23 02 00 00 30 98 CC 11 23 02 00 00 
{264} normal block at 0x000002230FFD6080, 16 bytes long.
 Data: <&#224;h&#253; #           > E0 68 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002230FFD64E0, 16 bytes long.
 Data: <&#184;h&#253; #           > B8 68 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002230FFCFEC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002230FFD6350, 16 bytes long.
 Data: < h&#253; #           > 90 68 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002230FFD6890, 992 bytes long.
 Data: <Pc&#253; #   &#192;&#254;&#252; #   > 50 63 FD 0F 23 02 00 00 C0 FE FC 0F 23 02 00 00 
{96} normal block at 0x000002230FFCFB60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002230FFCE280, 16 bytes long.
 Data: <&#160;Q&#253; #           > A0 51 FD 0F 23 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002230FFD51A0, 40 bytes long.
 Data: < &#226;&#252; #   `&#251;&#252; #   > 80 E2 FC 0F 23 02 00 00 60 FB FC 0F 23 02 00 00 
{73} normal block at 0x000002230FFCE1E0, 16 bytes long.
 Data: < &#234;gQ&#247;           > 80 EA 67 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002230FFCDFB0, 16 bytes long.
 Data: <@&#233;gQ&#247;           > 40 E9 67 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002230FFCDF10, 16 bytes long.
 Data: <&#248;WdQ&#247;           > F8 57 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002230FFCDEC0, 16 bytes long.
 Data: <&#216;WdQ&#247;           > D8 57 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002230FFCD9C0, 16 bytes long.
 Data: <P dQ&#247;           > 50 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002230FFCD6F0, 16 bytes long.
 Data: <0 dQ&#247;           > 30 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002230FFCDA60, 16 bytes long.
 Data: <&#224; dQ&#247;           > E0 02 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002230FFCDA10, 16 bytes long.
 Data: <  dQ&#247;           > 10 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002230FFCDCE0, 16 bytes long.
 Data: <p dQ&#247;           > 70 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002230FFCD560, 16 bytes long.
 Data: < &#192;bQ&#247;           > 18 C0 62 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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