Task 38651710

Name test_287-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND7687_0
Workunit 31596037
Created 24 Oct 2026, 2:22:11 UTC
Sent 24 Oct 2026, 2:29:40 UTC
Report deadline 29 Oct 2026, 2:29:40 UTC
Received 24 Oct 2026, 7:31:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636059
Run time 54 min 25 sec
CPU time 22 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,302.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 916.52 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
02:37:10 (16020): wrapper (7.9.26016): starting
02:37:10 (16020): 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
02:37:12 (16020): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:37:12 (16020): 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
03:28:23 (16020): C:/Windows/system32/cmd.exe exited; CPU time 1372.437500
03:28:23 (16020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
524 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: 49307427 bytes.
Dumping objects ->
{3835646} normal block at 0x00000143E303CE00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x00000143E303D7A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x00000143E303D180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835613} normal block at 0x00000143E13A2970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835602} normal block at 0x00000143E13A2900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835571} normal block at 0x00000143E13C8020, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835560} normal block at 0x00000143E2FC3300, 134 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) : {3835557} normal block at 0x00000143E13997C0, 8 bytes long.
 Data: <  &#214;&#226;C   > 00 00 D6 E2 43 01 00 00 
{3834755} normal block at 0x00000143E2FC2600, 134 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x00000143E1398F00, 8 bytes long.
 Data: <p&#234;&#239;&#226;C   > 70 EA EF E2 43 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000143E138FC20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000143E138DD10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000143E13A4B60, 16 bytes long.
 Data: <&#216;R:&#225;C           > D8 52 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000143E13A4AC0, 16 bytes long.
 Data: <&#176;R:&#225;C           > B0 52 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000143E139DB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000143E13A4A20, 16 bytes long.
 Data: < R:&#225;C           > 88 52 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000143E13A3F80, 16 bytes long.
 Data: <`R:&#225;C           > 60 52 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000143E13A4930, 16 bytes long.
 Data: <8R:&#225;C           > 38 52 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000143E13A4A70, 16 bytes long.
 Data: < R:&#225;C           > 10 52 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000143E13A2660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000143E13A4B10, 16 bytes long.
 Data: <&#168;&#220;8&#225;C           > A8 DC 38 E1 43 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000143E139DF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000143E13A4070, 16 bytes long.
 Data: < &#220;8&#225;C           > 80 DC 38 E1 43 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000143E13A42F0, 16 bytes long.
 Data: <X&#220;8&#225;C           > 58 DC 38 E1 43 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000143E13A4D40, 16 bytes long.
 Data: <0&#220;8&#225;C           > 30 DC 38 E1 43 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000143E13A4570, 16 bytes long.
 Data: < &#220;8&#225;C           > 08 DC 38 E1 43 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000143E13A48E0, 16 bytes long.
 Data: <&#224;&#219;8&#225;C           > E0 DB 38 E1 43 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000143E13A3EE0, 16 bytes long.
 Data: <&#184;&#219;8&#225;C           > B8 DB 38 E1 43 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000143E139DED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000143E13A3E90, 16 bytes long.
 Data: < &#219;8&#225;C           > 90 DB 38 E1 43 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000143E138DB90, 320 bytes long.
 Data: < >:&#225;C   &#208;&#222;9&#225;C   > 90 3E 3A E1 43 01 00 00 D0 DE 39 E1 43 01 00 00 
{281} normal block at 0x00000143E13A4CF0, 16 bytes long.
 Data: <&#240;Q:&#225;C           > F0 51 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000143E13A42A0, 16 bytes long.
 Data: <&#200;Q:&#225;C           > C8 51 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000143E139E110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000143E13A4CA0, 16 bytes long.
 Data: <&#160;Q:&#225;C           > A0 51 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000143E139DDB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000143E13A44D0, 16 bytes long.
 Data: <&#232;P:&#225;C           > E8 50 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000143E13A4480, 16 bytes long.
 Data: <&#192;P:&#225;C           > C0 50 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000143E13A4D90, 16 bytes long.
 Data: < P:&#225;C           > 98 50 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000143E13A3FD0, 16 bytes long.
 Data: <pP:&#225;C           > 70 50 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000143E13A4980, 16 bytes long.
 Data: <HP:&#225;C           > 48 50 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000143E13A3E40, 16 bytes long.
 Data: < P:&#225;C           > 20 50 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000143E13A4520, 16 bytes long.
 Data: <&#192;#:&#225;C           > C0 23 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000143E13A23C0, 40 bytes long.
 Data: < E:&#225;C     <&#225;C   > 20 45 3A E1 43 01 00 00 20 80 3C E1 43 01 00 00 
{267} normal block at 0x00000143E13A4890, 16 bytes long.
 Data: < P:&#225;C           > 00 50 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000143E13A47F0, 16 bytes long.
 Data: <&#216;O:&#225;C           > D8 4F 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000143E139E710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000143E13A43E0, 16 bytes long.
 Data: <&#176;O:&#225;C           > B0 4F 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000143E13A4FB0, 992 bytes long.
 Data: <&#224;C:&#225;C    &#231;9&#225;C   > E0 43 3A E1 43 01 00 00 10 E7 39 E1 43 01 00 00 
{99} normal block at 0x00000143E139E050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000143E13996D0, 16 bytes long.
 Data: <&#176;':&#225;C           > B0 27 3A E1 43 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000143E13A27B0, 40 bytes long.
 Data: <&#208;&#150;9&#225;C   P&#224;9&#225;C   > D0 96 39 E1 43 01 00 00 50 E0 39 E1 43 01 00 00 
{76} normal block at 0x00000143E1399220, 16 bytes long.
 Data: < &#234;ld&#247;           > 80 EA 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000143E1399360, 16 bytes long.
 Data: <@&#233;ld&#247;           > 40 E9 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000143E13998B0, 16 bytes long.
 Data: <&#248;Wid&#247;           > F8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000143E1398B90, 16 bytes long.
 Data: <&#216;Wid&#247;           > D8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000143E13995E0, 16 bytes long.
 Data: <P id&#247;           > 50 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000143E1399680, 16 bytes long.
 Data: <0 id&#247;           > 30 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000143E1399130, 16 bytes long.
 Data: <&#224; id&#247;           > E0 02 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000143E1398FF0, 16 bytes long.
 Data: <  id&#247;           > 10 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000143E1399590, 16 bytes long.
 Data: <p id&#247;           > 70 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000143E1398EB0, 16 bytes long.
 Data: < &#192;gd&#247;           > 18 C0 67 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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