Task 38687388

Name test_999-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND0548_0
Workunit 31628779
Created 28 Oct 2026, 7:33:32 UTC
Sent 28 Oct 2026, 7:33:34 UTC
Report deadline 2 Nov 2026, 7:33:34 UTC
Received 28 Oct 2026, 8:44:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594606
Run time 1 hours 8 min 35 sec
CPU time 1 hours 7 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,101.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.63 MB
Peak swap size 14.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:36:50 (43992): wrapper (7.9.26016): starting
03:36:50 (43992): 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
03:36:53 (43992): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:36:53 (43992): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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
04:43:42 (43992): C:/Windows/system32/cmd.exe exited; CPU time 4042.000000
04:43:42 (43992): 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: 76624221 bytes.
Dumping objects ->
{3835265} normal block at 0x00000131150B26F0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000131150B2AE0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x00000131150B2D80, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x00000131150B3100, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000131150B3170, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x0000013116DCDEE0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835177} normal block at 0x0000013114FDEA10, 8 bytes long.
 Data: <  &#250; 1   > 00 00 FA 14 31 01 00 00 
{3833963} normal block at 0x0000013114FDF050, 8 bytes long.
 Data: < &#233;&#226; 1   > 00 E9 E2 16 31 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000013114FD6900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013114FD7C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000013114FE6A70, 16 bytes long.
 Data: < p&#254; 1           > 88 70 FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013114FE64D0, 16 bytes long.
 Data: <`p&#254; 1           > 60 70 FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013114FE0DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000013114FE6AC0, 16 bytes long.
 Data: <8p&#254; 1           > 38 70 FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013114FE6A20, 16 bytes long.
 Data: < p&#254; 1           > 10 70 FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013114FE6CA0, 16 bytes long.
 Data: <&#232;o&#254; 1           > E8 6F FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013114FE6570, 16 bytes long.
 Data: <&#192;o&#254; 1           > C0 6F FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013114FE4540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000013114FE6890, 16 bytes long.
 Data: < &#166;&#253; 1           > 88 A6 FD 14 31 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013114FE1140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000013114FE61B0, 16 bytes long.
 Data: <`&#166;&#253; 1           > 60 A6 FD 14 31 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013114FE62A0, 16 bytes long.
 Data: <8&#166;&#253; 1           > 38 A6 FD 14 31 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013114FE68E0, 16 bytes long.
 Data: < &#166;&#253; 1           > 10 A6 FD 14 31 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013114FE69D0, 16 bytes long.
 Data: <&#232;&#165;&#253; 1           > E8 A5 FD 14 31 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013114FE6390, 16 bytes long.
 Data: <&#192;&#165;&#253; 1           > C0 A5 FD 14 31 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013114FE5F30, 16 bytes long.
 Data: < &#165;&#253; 1           > 98 A5 FD 14 31 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013114FE0D20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000013114FE6430, 16 bytes long.
 Data: <p&#165;&#253; 1           > 70 A5 FD 14 31 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013114FDA570, 320 bytes long.
 Data: <0d&#254; 1     &#254; 1   > 30 64 FE 14 31 01 00 00 20 0D FE 14 31 01 00 00 
{277} normal block at 0x0000013114FE6C50, 16 bytes long.
 Data: <&#160;o&#254; 1           > A0 6F FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013114FE5EE0, 16 bytes long.
 Data: <xo&#254; 1           > 78 6F FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013114FE0EA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000013114FE6840, 16 bytes long.
 Data: <Po&#254; 1           > 50 6F FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013114FE0C60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000013114FE6340, 16 bytes long.
 Data: < n&#254; 1           > 98 6E FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013114FE63E0, 16 bytes long.
 Data: <pn&#254; 1           > 70 6E FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013114FE5E40, 16 bytes long.
 Data: <Hn&#254; 1           > 48 6E FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013114FE6B10, 16 bytes long.
 Data: < n&#254; 1           > 20 6E FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013114FE6980, 16 bytes long.
 Data: <&#248;m&#254; 1           > F8 6D FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013114FE6250, 16 bytes long.
 Data: <&#208;m&#254; 1           > D0 6D FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013114FE6C00, 16 bytes long.
 Data: <&#240;C&#254; 1           > F0 43 FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013114FE43F0, 40 bytes long.
 Data: < l&#254; 1   &#224;&#222;&#220; 1   > 00 6C FE 14 31 01 00 00 E0 DE DC 16 31 01 00 00 
{263} normal block at 0x0000013114FE5DF0, 16 bytes long.
 Data: <&#176;m&#254; 1           > B0 6D FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013114FE6750, 16 bytes long.
 Data: < m&#254; 1           > 88 6D FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013114FE1320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000013114FE5E90, 16 bytes long.
 Data: <`m&#254; 1           > 60 6D FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013114FE6D60, 992 bytes long.
 Data: < ^&#254; 1     &#254; 1   > 90 5E FE 14 31 01 00 00 20 13 FE 14 31 01 00 00 
{95} normal block at 0x0000013114FE0CC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000013114FDF190, 16 bytes long.
 Data: <&#208;D&#254; 1           > D0 44 FE 14 31 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000013114FE44D0, 40 bytes long.
 Data: < &#241;&#253; 1   &#192; &#254; 1   > 90 F1 FD 14 31 01 00 00 C0 0C FE 14 31 01 00 00 
{72} normal block at 0x0000013114FDEBA0, 16 bytes long.
 Data: < &#234;&#149;&#133;&#246;           > 80 EA 95 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013114FDEC40, 16 bytes long.
 Data: <@&#233;&#149;&#133;&#246;           > 40 E9 95 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013114FDECE0, 16 bytes long.
 Data: <&#248;W&#146;&#133;&#246;           > F8 57 92 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013114FDF6E0, 16 bytes long.
 Data: <&#216;W&#146;&#133;&#246;           > D8 57 92 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013114FDF4B0, 16 bytes long.
 Data: <P &#146;&#133;&#246;           > 50 04 92 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013114FDF320, 16 bytes long.
 Data: <0 &#146;&#133;&#246;           > 30 04 92 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013114FDEBF0, 16 bytes long.
 Data: <&#224; &#146;&#133;&#246;           > E0 02 92 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013114FDEFB0, 16 bytes long.
 Data: <  &#146;&#133;&#246;           > 10 04 92 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013114FDF5A0, 16 bytes long.
 Data: <p &#146;&#133;&#246;           > 70 04 92 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013114FDED80, 16 bytes long.
 Data: < &#192; &#133;&#246;           > 18 C0 90 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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