Task 38666846

Name test_540-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND7960_3
Workunit 31598042
Created 25 Oct 2026, 5:03:49 UTC
Sent 25 Oct 2026, 5:18:32 UTC
Report deadline 30 Oct 2026, 5:18:32 UTC
Received 25 Oct 2026, 7:19:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 30 min 13 sec
CPU time 29 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,329.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.02 MB
Peak swap size 9.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:48:58 (7736): wrapper (7.9.26016): starting
07:48:58 (7736): 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
07:48:59 (7736): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:48:59 (7736): 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
08:18:22 (7736): C:/Windows/system32/cmd.exe exited; CPU time 1799.296875
08:18:22 (7736): 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: 22045945 bytes.
Dumping objects ->
{3835244} normal block at 0x000002DC7CA81640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002DC7CA80BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002DC7CA80990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x000002DC7CA808B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000002DC7CA80A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x000002DC7CB757D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000002DC7AFCBAA0, 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) : {3835155} normal block at 0x000002DC7AF67680, 8 bytes long.
 Data: <  &#237;z&#220;   > 00 00 ED 7A DC 02 00 00 
{3834558} normal block at 0x000002DC7AFCACD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002DC7AF67EA0, 8 bytes long.
 Data: <`)&#192;|&#220;   > 60 29 C0 7C DC 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002DC7AF72360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002DC7AF5DDD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002DC7AF73D00, 16 bytes long.
 Data: <&#216;F&#247;z&#220;           > D8 46 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002DC7AF738A0, 16 bytes long.
 Data: <&#176;F&#247;z&#220;           > B0 46 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002DC7AF6DB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002DC7AF74070, 16 bytes long.
 Data: < F&#247;z&#220;           > 88 46 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DC7AF73800, 16 bytes long.
 Data: <`F&#247;z&#220;           > 60 46 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DC7AF73710, 16 bytes long.
 Data: <8F&#247;z&#220;           > 38 46 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DC7AF73850, 16 bytes long.
 Data: < F&#247;z&#220;           > 10 46 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DC7AF6C4A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002DC7AF73760, 16 bytes long.
 Data: <H]&#245;z&#220;           > 48 5D F5 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DC7AF6D6F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002DC7AF736C0, 16 bytes long.
 Data: < ]&#245;z&#220;           > 20 5D F5 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DC7AF73670, 16 bytes long.
 Data: <&#248;\&#245;z&#220;           > F8 5C F5 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DC7AF74250, 16 bytes long.
 Data: <&#208;\&#245;z&#220;           > D0 5C F5 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DC7AF73C10, 16 bytes long.
 Data: <&#168;\&#245;z&#220;           > A8 5C F5 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DC7AF73DA0, 16 bytes long.
 Data: < \&#245;z&#220;           > 80 5C F5 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DC7AF73B70, 16 bytes long.
 Data: <X\&#245;z&#220;           > 58 5C F5 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DC7AF6DE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002DC7AF735D0, 16 bytes long.
 Data: <0\&#245;z&#220;           > 30 5C F5 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DC7AF55C30, 320 bytes long.
 Data: <&#208;5&#247;z&#220;    &#222;&#246;z&#220;   > D0 35 F7 7A DC 02 00 00 10 DE F6 7A DC 02 00 00 
{279} normal block at 0x000002DC7AF73B20, 16 bytes long.
 Data: <&#240;E&#247;z&#220;           > F0 45 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DC7AF73580, 16 bytes long.
 Data: <&#200;E&#247;z&#220;           > C8 45 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DC7AF6DE70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002DC7AF73490, 16 bytes long.
 Data: <&#160;E&#247;z&#220;           > A0 45 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DC7AF6D9F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002DC7AF742F0, 16 bytes long.
 Data: <&#232;D&#247;z&#220;           > E8 44 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DC7AF74200, 16 bytes long.
 Data: <&#192;D&#247;z&#220;           > C0 44 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DC7AF734E0, 16 bytes long.
 Data: < D&#247;z&#220;           > 98 44 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DC7AF74110, 16 bytes long.
 Data: <pD&#247;z&#220;           > 70 44 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DC7AF73990, 16 bytes long.
 Data: <HD&#247;z&#220;           > 48 44 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DC7AF74340, 16 bytes long.
 Data: < D&#247;z&#220;           > 20 44 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DC7AF73A30, 16 bytes long.
 Data: <&#240;&#197;&#246;z&#220;           > F0 C5 F6 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DC7AF6C5F0, 40 bytes long.
 Data: <0:&#247;z&#220;   &#208;W&#183;|&#220;   > 30 3A F7 7A DC 02 00 00 D0 57 B7 7C DC 02 00 00 
{265} normal block at 0x000002DC7AF739E0, 16 bytes long.
 Data: < D&#247;z&#220;           > 00 44 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DC7AF742A0, 16 bytes long.
 Data: <&#216;C&#247;z&#220;           > D8 43 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DC7AF6E1D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002DC7AF73620, 16 bytes long.
 Data: <&#176;C&#247;z&#220;           > B0 43 F7 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DC7AF743B0, 992 bytes long.
 Data: < 6&#247;z&#220;   &#208;&#225;&#246;z&#220;   > 20 36 F7 7A DC 02 00 00 D0 E1 F6 7A DC 02 00 00 
{97} normal block at 0x000002DC7AF6E170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002DC7AF67810, 16 bytes long.
 Data: < &#193;&#246;z&#220;           > 20 C1 F6 7A DC 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002DC7AF6C120, 40 bytes long.
 Data: < x&#246;z&#220;   p&#225;&#246;z&#220;   > 10 78 F6 7A DC 02 00 00 70 E1 F6 7A DC 02 00 00 
{74} normal block at 0x000002DC7AF67630, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 90 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002DC7AF675E0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 90 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002DC7AF67E50, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002DC7AF67590, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002DC7AF67540, 16 bytes long.
 Data: <P   &#246;           > 50 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DC7AF68030, 16 bytes long.
 Data: <0   &#246;           > 30 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DC7AF67950, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DC7AF67B30, 16 bytes long.
 Data: <    &#246;           > 10 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DC7AF68260, 16 bytes long.
 Data: <p   &#246;           > 70 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DC7AF67770, 16 bytes long.
 Data: < &#192;&#139; &#246;           > 18 C0 8B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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