Task 38699919

Name test_732-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND6387_0
Workunit 31640269
Created 6 Nov 2026, 2:47:20 UTC
Sent 6 Nov 2026, 2:47:32 UTC
Report deadline 11 Nov 2026, 2:47:32 UTC
Received 6 Nov 2026, 3:59:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 11 min 14 sec
CPU time 1 hours 8 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.42 MB
Peak swap size 6.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:48:21 (15880): wrapper (7.9.26016): starting
03:48:21 (15880): 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
03:48:22 (15880): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:48:22 (15880): 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\1\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\1\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
04:58:58 (15880): C:/Windows/system32/cmd.exe exited; CPU time 4139.109375
04:58:58 (15880): 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: 68052547 bytes.
Dumping objects ->
{3835231} normal block at 0x00000192A8029C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000192A802A030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000192A8029F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x00000192A802A730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000192A8029D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x00000192A9D29310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x00000192A805E790, 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) : {3835142} normal block at 0x00000192A7FFEE40, 8 bytes long.
 Data: <  K&#168;&#146;   > 00 00 4B A8 92 01 00 00 
{3834545} normal block at 0x00000192A805E520, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000192A7FFEE90, 8 bytes long.
 Data: < &#235;&#254;&#167;&#146;   > 00 EB FE A7 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000192A8002890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000192A7FF7C90, 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 0x00000192A8007620, 16 bytes long.
 Data: <&#168;h &#168;&#146;           > A8 68 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000192A8007030, 16 bytes long.
 Data: < h &#168;&#146;           > 80 68 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000192A80004C0, 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 0x00000192A8006C70, 16 bytes long.
 Data: <Xh &#168;&#146;           > 58 68 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000192A80072B0, 16 bytes long.
 Data: <0h &#168;&#146;           > 30 68 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000192A8007710, 16 bytes long.
 Data: < h &#168;&#146;           > 08 68 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000192A8006EF0, 16 bytes long.
 Data: <&#224;g &#168;&#146;           > E0 67 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000192A8005100, 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 0x00000192A8006CC0, 16 bytes long.
 Data: <hd &#168;&#146;           > 68 64 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000192A7FFFFE0, 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 0x00000192A8007800, 16 bytes long.
 Data: <@d &#168;&#146;           > 40 64 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000192A80073F0, 16 bytes long.
 Data: < d &#168;&#146;           > 18 64 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000192A80076C0, 16 bytes long.
 Data: <&#240;c &#168;&#146;           > F0 63 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000192A8006AE0, 16 bytes long.
 Data: <&#200;c &#168;&#146;           > C8 63 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000192A8006C20, 16 bytes long.
 Data: <&#160;c &#168;&#146;           > A0 63 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000192A8006E50, 16 bytes long.
 Data: <xc &#168;&#146;           > 78 63 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000192A80005E0, 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 0x00000192A8007080, 16 bytes long.
 Data: <Pc &#168;&#146;           > 50 63 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000192A8006350, 320 bytes long.
 Data: < p &#168;&#146;   &#224;  &#168;&#146;   > 80 70 00 A8 92 01 00 00 E0 05 00 A8 92 01 00 00 
{277} normal block at 0x00000192A80075D0, 16 bytes long.
 Data: <&#192;g &#168;&#146;           > C0 67 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000192A8007490, 16 bytes long.
 Data: < g &#168;&#146;           > 98 67 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000192A8000280, 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 0x00000192A8007440, 16 bytes long.
 Data: <pg &#168;&#146;           > 70 67 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000192A8000A00, 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 0x00000192A8006FE0, 16 bytes long.
 Data: <&#184;f &#168;&#146;           > B8 66 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000192A8007580, 16 bytes long.
 Data: < f &#168;&#146;           > 90 66 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000192A8006BD0, 16 bytes long.
 Data: <hf &#168;&#146;           > 68 66 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000192A80071C0, 16 bytes long.
 Data: <@f &#168;&#146;           > 40 66 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000192A8006F90, 16 bytes long.
 Data: < f &#168;&#146;           > 18 66 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000192A7FFE350, 16 bytes long.
 Data: <&#240;e &#168;&#146;           > F0 65 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000192A7FFED50, 16 bytes long.
 Data: <PR &#168;&#146;           > 50 52 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000192A8005250, 40 bytes long.
 Data: <P&#237;&#255;&#167;&#146;    &#147;&#210;&#169;&#146;   > 50 ED FF A7 92 01 00 00 10 93 D2 A9 92 01 00 00 
{263} normal block at 0x00000192A7FFE490, 16 bytes long.
 Data: <&#208;e &#168;&#146;           > D0 65 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000192A7FFE2B0, 16 bytes long.
 Data: <&#168;e &#168;&#146;           > A8 65 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000192A7FFFF20, 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 0x00000192A7FFEFD0, 16 bytes long.
 Data: < e &#168;&#146;           > 80 65 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000192A8006580, 992 bytes long.
 Data: <&#208;&#239;&#255;&#167;&#146;    &#255;&#255;&#167;&#146;   > D0 EF FF A7 92 01 00 00 20 FF FF A7 92 01 00 00 
{95} normal block at 0x00000192A7FFFD40, 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 0x00000192A7FFEA30, 16 bytes long.
 Data: <pQ &#168;&#146;           > 70 51 00 A8 92 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000192A8005170, 40 bytes long.
 Data: <0&#234;&#255;&#167;&#146;   @&#253;&#255;&#167;&#146;   > 30 EA FF A7 92 01 00 00 40 FD FF A7 92 01 00 00 
{72} normal block at 0x00000192A7FFE4E0, 16 bytes long.
 Data: < &#234;&#130;&#156;&#246;           > 80 EA 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000192A7FFEDF0, 16 bytes long.
 Data: <@&#233;&#130;&#156;&#246;           > 40 E9 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000192A7FFF160, 16 bytes long.
 Data: <&#248;W &#156;&#246;           > F8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000192A7FFECB0, 16 bytes long.
 Data: <&#216;W &#156;&#246;           > D8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000192A7FFE670, 16 bytes long.
 Data: <P  &#156;&#246;           > 50 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000192A7FFE620, 16 bytes long.
 Data: <0  &#156;&#246;           > 30 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000192A7FFF0C0, 16 bytes long.
 Data: <&#224;  &#156;&#246;           > E0 02 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000192A7FFE580, 16 bytes long.
 Data: <   &#156;&#246;           > 10 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000192A7FFE8A0, 16 bytes long.
 Data: <p  &#156;&#246;           > 70 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000192A7FFF070, 16 bytes long.
 Data: < &#192;}&#156;&#246;           > 18 C0 7D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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