Task 38674154

Name test_822-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND0093_0
Workunit 31616200
Created 26 Oct 2026, 4:27:28 UTC
Sent 26 Oct 2026, 4:27:33 UTC
Report deadline 31 Oct 2026, 4:27:33 UTC
Received 26 Oct 2026, 4:50:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654663
Run time 22 min 2 sec
CPU time 18 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.10 MB
Peak swap size 8.62 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:29:03 (7872): wrapper (7.9.26016): starting
05:29:03 (7872): 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
05:29:04 (7872): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:29:04 (7872): 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
05:49:43 (7872): C:/Windows/system32/cmd.exe exited; CPU time 1082.734375
05:49:43 (7872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 27399367 bytes.
Dumping objects ->
{3835219} normal block at 0x0000022A5E3A9FE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000022A5E3AA2F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000022A5E3A9CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000022A5E3AA3D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000022A5E385180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000022A60189890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000022A601A17E0, 102 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) : {3835130} normal block at 0x0000022A5E37DF00, 8 bytes long.
 Data: <  &#132;^*   > 00 00 84 5E 2A 02 00 00 
{3834536} normal block at 0x0000022A601A1680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000022A5E37DEB0, 8 bytes long.
 Data: <&#160;&#249;!`*   > A0 F9 21 60 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022A5E381530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022A5E3760C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022A5E3859F0, 16 bytes long.
 Data: < k8^*           > 98 6B 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022A5E386670, 16 bytes long.
 Data: <pk8^*           > 70 6B 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022A5E37F430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000022A5E385B80, 16 bytes long.
 Data: <Hk8^*           > 48 6B 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022A5E3865D0, 16 bytes long.
 Data: < k8^*           > 20 6B 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022A5E386350, 16 bytes long.
 Data: <&#248;j8^*           > F8 6A 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022A5E3859A0, 16 bytes long.
 Data: <&#208;j8^*           > D0 6A 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022A5E385650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000022A5E386120, 16 bytes long.
 Data: < &#137;7^*           > 18 89 37 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A5E37FBB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000022A5E385B30, 16 bytes long.
 Data: <&#240; 7^*           > F0 88 37 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A5E386580, 16 bytes long.
 Data: <&#200; 7^*           > C8 88 37 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022A5E386530, 16 bytes long.
 Data: <&#160; 7^*           > A0 88 37 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022A5E3860D0, 16 bytes long.
 Data: <x 7^*           > 78 88 37 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022A5E386300, 16 bytes long.
 Data: <P 7^*           > 50 88 37 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A5E385AE0, 16 bytes long.
 Data: <( 7^*           > 28 88 37 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022A5E37FEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000022A5E385950, 16 bytes long.
 Data: <  7^*           > 00 88 37 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A5E378800, 320 bytes long.
 Data: <PY8^*   &#176;&#254;7^*   > 50 59 38 5E 2A 02 00 00 B0 FE 37 5E 2A 02 00 00 
{276} normal block at 0x0000022A5E386210, 16 bytes long.
 Data: <&#176;j8^*           > B0 6A 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A5E386170, 16 bytes long.
 Data: < j8^*           > 88 6A 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A5E37FC70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022A5E3863A0, 16 bytes long.
 Data: <`j8^*           > 60 6A 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A5E37FCD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022A5E3861C0, 16 bytes long.
 Data: <&#168;i8^*           > A8 69 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022A5E3862B0, 16 bytes long.
 Data: < i8^*           > 80 69 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022A5E386800, 16 bytes long.
 Data: <Xi8^*           > 58 69 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022A5E385FE0, 16 bytes long.
 Data: <0i8^*           > 30 69 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A5E385A90, 16 bytes long.
 Data: < i8^*           > 08 69 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022A5E3867B0, 16 bytes long.
 Data: <&#224;h8^*           > E0 68 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A5E385A40, 16 bytes long.
 Data: < Q8^*           > 10 51 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A5E385110, 40 bytes long.
 Data: <@Z8^*      `*   > 40 5A 38 5E 2A 02 00 00 90 98 18 60 2A 02 00 00 
{262} normal block at 0x0000022A5E385D10, 16 bytes long.
 Data: <&#192;h8^*           > C0 68 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A5E386080, 16 bytes long.
 Data: < h8^*           > 98 68 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022A5E37FAF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000022A5E385CC0, 16 bytes long.
 Data: <ph8^*           > 70 68 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022A5E386870, 992 bytes long.
 Data: <&#192;\8^*   &#240;&#250;7^*   > C0 5C 38 5E 2A 02 00 00 F0 FA 37 5E 2A 02 00 00 
{94} normal block at 0x0000022A5E37F250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000022A5E37D960, 16 bytes long.
 Data: <&#224;U8^*           > E0 55 38 5E 2A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022A5E3855E0, 40 bytes long.
 Data: <`&#217;7^*   P&#242;7^*   > 60 D9 37 5E 2A 02 00 00 50 F2 37 5E 2A 02 00 00 
{71} normal block at 0x0000022A5E37D640, 16 bytes long.
 Data: < &#234;&#232;&#246;&#247;           > 80 EA E8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022A5E37D410, 16 bytes long.
 Data: <@&#233;&#232;&#246;&#247;           > 40 E9 E8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022A5E37DF50, 16 bytes long.
 Data: <&#248;W&#229;&#246;&#247;           > F8 57 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022A5E37DCD0, 16 bytes long.
 Data: <&#216;W&#229;&#246;&#247;           > D8 57 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022A5E37D370, 16 bytes long.
 Data: <P &#229;&#246;&#247;           > 50 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022A5E37DE60, 16 bytes long.
 Data: <0 &#229;&#246;&#247;           > 30 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022A5E37DAA0, 16 bytes long.
 Data: <&#224; &#229;&#246;&#247;           > E0 02 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022A5E37DB90, 16 bytes long.
 Data: <  &#229;&#246;&#247;           > 10 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022A5E37D460, 16 bytes long.
 Data: <p &#229;&#246;&#247;           > 70 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022A5E37DC80, 16 bytes long.
 Data: < &#192;&#227;&#246;&#247;           > 18 C0 E3 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra