Task 38661238

Name test_892-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1974_1
Workunit 31601948
Created 24 Oct 2026, 15:27:07 UTC
Sent 24 Oct 2026, 17:25:35 UTC
Report deadline 29 Oct 2026, 17:25:35 UTC
Received 24 Oct 2026, 20:24:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 15 min 8 sec
CPU time 14 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.75 MB
Peak swap size 12.97 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:27:28 (21268): wrapper (7.9.26016): starting
19:27:28 (21268): 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
19:27:29 (21268): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:27:29 (21268): 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
19:41:58 (21268): C:/Windows/system32/cmd.exe exited; CPU time 866.468750
19:41:58 (21268): 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: 16026803 bytes.
Dumping objects ->
{3835250} normal block at 0x0000026ECDD87AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000026ECDD88450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000026ECDD88300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000026ECDCB5960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000026ECDCB5810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000026ECFAD61C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x0000026ECDCAE100, 8 bytes long.
 Data: <  z&#207;n   > 00 00 7A CF 6E 02 00 00 
{3833969} normal block at 0x0000026ECDCADF20, 8 bytes long.
 Data: <&#176;N&#203;&#205;n   > B0 4E CB CD 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000026ECDCB2350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026ECDC9F5F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000026ECDCB6880, 16 bytes long.
 Data: <&#168;r&#203;&#205;n           > A8 72 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026ECDCB65B0, 16 bytes long.
 Data: < r&#203;&#205;n           > 80 72 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026ECDCB0320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000026ECDCB6EC0, 16 bytes long.
 Data: <Xr&#203;&#205;n           > 58 72 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026ECDCB5FC0, 16 bytes long.
 Data: <0r&#203;&#205;n           > 30 72 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026ECDCB6E20, 16 bytes long.
 Data: < r&#203;&#205;n           > 08 72 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026ECDCB6920, 16 bytes long.
 Data: <&#224;q&#203;&#205;n           > E0 71 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026ECDCB5A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000026ECDCB6240, 16 bytes long.
 Data: <H &#202;&#205;n           > 48 00 CA CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026ECDCB0260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000026ECDCB66A0, 16 bytes long.
 Data: <  &#202;&#205;n           > 20 00 CA CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026ECDCB68D0, 16 bytes long.
 Data: <&#248; &#201;&#205;n           > F8 FF C9 CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026ECDCB6F10, 16 bytes long.
 Data: <&#208; &#201;&#205;n           > D0 FF C9 CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026ECDCB6790, 16 bytes long.
 Data: <&#168; &#201;&#205;n           > A8 FF C9 CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026ECDCB6740, 16 bytes long.
 Data: <  &#201;&#205;n           > 80 FF C9 CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026ECDCB6380, 16 bytes long.
 Data: <X &#201;&#205;n           > 58 FF C9 CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026ECDCB07A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000026ECDCB6CE0, 16 bytes long.
 Data: <0 &#201;&#205;n           > 30 FF C9 CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026ECDC9FF30, 320 bytes long.
 Data: <&#224;l&#203;&#205;n   &#160; &#203;&#205;n   > E0 6C CB CD 6E 02 00 00 A0 07 CB CD 6E 02 00 00 
{280} normal block at 0x0000026ECDCB6330, 16 bytes long.
 Data: <&#192;q&#203;&#205;n           > C0 71 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026ECDCB61F0, 16 bytes long.
 Data: < q&#203;&#205;n           > 98 71 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026ECDCAFEA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000026ECDCB6D80, 16 bytes long.
 Data: <pq&#203;&#205;n           > 70 71 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026ECDCB0740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000026ECDCB6D30, 16 bytes long.
 Data: <&#184;p&#203;&#205;n           > B8 70 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026ECDCB6C90, 16 bytes long.
 Data: < p&#203;&#205;n           > 90 70 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026ECDCB6B00, 16 bytes long.
 Data: <hp&#203;&#205;n           > 68 70 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026ECDCB6A10, 16 bytes long.
 Data: <@p&#203;&#205;n           > 40 70 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026ECDCB6470, 16 bytes long.
 Data: < p&#203;&#205;n           > 18 70 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026ECDCB6DD0, 16 bytes long.
 Data: <&#240;o&#203;&#205;n           > F0 6F CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026ECDCB6420, 16 bytes long.
 Data: <&#224;U&#203;&#205;n           > E0 55 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026ECDCB55E0, 40 bytes long.
 Data: < d&#203;&#205;n   &#192;a&#173;&#207;n   > 20 64 CB CD 6E 02 00 00 C0 61 AD CF 6E 02 00 00 
{266} normal block at 0x0000026ECDCB6C40, 16 bytes long.
 Data: <&#208;o&#203;&#205;n           > D0 6F CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026ECDCB66F0, 16 bytes long.
 Data: <&#168;o&#203;&#205;n           > A8 6F CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026ECDCB02C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000026ECDCB6650, 16 bytes long.
 Data: < o&#203;&#205;n           > 80 6F CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026ECDCB6F80, 992 bytes long.
 Data: <Pf&#203;&#205;n   &#192; &#203;&#205;n   > 50 66 CB CD 6E 02 00 00 C0 02 CB CD 6E 02 00 00 
{98} normal block at 0x0000026ECDCB0B00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000026ECDCAD930, 16 bytes long.
 Data: <&#208;Y&#203;&#205;n           > D0 59 CB CD 6E 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000026ECDCB59D0, 40 bytes long.
 Data: <0&#217;&#202;&#205;n     &#203;&#205;n   > 30 D9 CA CD 6E 02 00 00 00 0B CB CD 6E 02 00 00 
{75} normal block at 0x0000026ECDCAE6A0, 16 bytes long.
 Data: < &#234;&#148;q&#246;           > 80 EA 94 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026ECDCAE290, 16 bytes long.
 Data: <@&#233;&#148;q&#246;           > 40 E9 94 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026ECDCAE650, 16 bytes long.
 Data: <&#248;W&#145;q&#246;           > F8 57 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026ECDCAE5B0, 16 bytes long.
 Data: <&#216;W&#145;q&#246;           > D8 57 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026ECDCAE420, 16 bytes long.
 Data: <P &#145;q&#246;           > 50 04 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026ECDCAE330, 16 bytes long.
 Data: <0 &#145;q&#246;           > 30 04 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026ECDCADE30, 16 bytes long.
 Data: <&#224; &#145;q&#246;           > E0 02 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026ECDCAE6F0, 16 bytes long.
 Data: <  &#145;q&#246;           > 10 04 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026ECDCAD980, 16 bytes long.
 Data: <p &#145;q&#246;           > 70 04 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026ECDCADD90, 16 bytes long.
 Data: < &#192;&#143;q&#246;           > 18 C0 8F 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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