Task 38659835

Name test_752-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND7666_0
Workunit 31603373
Created 24 Oct 2026, 13:38:21 UTC
Sent 24 Oct 2026, 13:45:57 UTC
Report deadline 29 Oct 2026, 13:45:57 UTC
Received 24 Oct 2026, 15:55:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654477
Run time 42 min 58 sec
CPU time 39 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,184.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.49 MB
Peak swap size 6.75 GB
Peak disk usage 3.39 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:12:58 (20692): wrapper (7.9.26016): starting
17:12:58 (20692): 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
17:13:01 (20692): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:13:01 (20692): 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\8\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\8\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
17:54:00 (20692): C:/Windows/system32/cmd.exe exited; CPU time 2391.140625
17:54:00 (20692): 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: 51075439 bytes.
Dumping objects ->
{3835270} normal block at 0x00000231385AD880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000231385AD2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000023136A14D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000023136A14B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000023136A149B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x00000231385FA080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002313860EF70, 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) : {3835181} normal block at 0x0000023136A0EBE0, 8 bytes long.
 Data: <  &#156;61   > 00 00 9C 36 31 02 00 00 
{3834562} normal block at 0x000002313860ED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000023136A0EAA0, 8 bytes long.
 Data: < 9e81   > 80 39 65 38 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023136A110B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000231369FE730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023136A16270, 16 bytes long.
 Data: < f&#161;61           > 08 66 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023136A153C0, 16 bytes long.
 Data: <&#224;e&#161;61           > E0 65 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023136A0F8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023136A15960, 16 bytes long.
 Data: <&#184;e&#161;61           > B8 65 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023136A15500, 16 bytes long.
 Data: < e&#161;61           > 90 65 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023136A15820, 16 bytes long.
 Data: <he&#161;61           > 68 65 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023136A16040, 16 bytes long.
 Data: <@e&#161;61           > 40 65 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023136A147F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023136A15FF0, 16 bytes long.
 Data: <  &#160;61           > 98 8D A0 36 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023136A103E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023136A15FA0, 16 bytes long.
 Data: <p &#160;61           > 70 8D A0 36 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023136A15EB0, 16 bytes long.
 Data: <H &#160;61           > 48 8D A0 36 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023136A156E0, 16 bytes long.
 Data: <  &#160;61           > 20 8D A0 36 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023136A16180, 16 bytes long.
 Data: <&#248;&#140;&#160;61           > F8 8C A0 36 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023136A15E10, 16 bytes long.
 Data: <&#208;&#140;&#160;61           > D0 8C A0 36 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023136A15BE0, 16 bytes long.
 Data: <&#168;&#140;&#160;61           > A8 8C A0 36 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023136A0FB40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023136A15DC0, 16 bytes long.
 Data: < &#140;&#160;61           > 80 8C A0 36 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023136A08C80, 320 bytes long.
 Data: <&#192;]&#161;61   @&#251;&#160;61   > C0 5D A1 36 31 02 00 00 40 FB A0 36 31 02 00 00 
{274} normal block at 0x0000023136A157D0, 16 bytes long.
 Data: < e&#161;61           > 20 65 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023136A154B0, 16 bytes long.
 Data: <&#248;d&#161;61           > F8 64 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023136A104A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023136A15F50, 16 bytes long.
 Data: <&#208;d&#161;61           > D0 64 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023136A10440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023136A15F00, 16 bytes long.
 Data: < d&#161;61           > 18 64 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023136A15370, 16 bytes long.
 Data: <&#240;c&#161;61           > F0 63 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023136A161D0, 16 bytes long.
 Data: <&#200;c&#161;61           > C8 63 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023136A15C80, 16 bytes long.
 Data: <&#160;c&#161;61           > A0 63 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023136A15690, 16 bytes long.
 Data: <xc&#161;61           > 78 63 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023136A16130, 16 bytes long.
 Data: <Pc&#161;61           > 50 63 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023136A15320, 16 bytes long.
 Data: <&#160;M&#161;61           > A0 4D A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023136A14DA0, 40 bytes long.
 Data: < S&#161;61    &#160;_81   > 20 53 A1 36 31 02 00 00 80 A0 5F 38 31 02 00 00 
{260} normal block at 0x0000023136A15D70, 16 bytes long.
 Data: <0c&#161;61           > 30 63 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023136A15780, 16 bytes long.
 Data: < c&#161;61           > 08 63 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023136A0F900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023136A15E60, 16 bytes long.
 Data: <&#224;b&#161;61           > E0 62 A1 36 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023136A162E0, 992 bytes long.
 Data: <`^&#161;61    &#249;&#160;61   > 60 5E A1 36 31 02 00 00 00 F9 A0 36 31 02 00 00 
{92} normal block at 0x0000023136A10380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023136A0F450, 16 bytes long.
 Data: <&#192;&#212;&#159;61           > C0 D4 9F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000231369FD4C0, 40 bytes long.
 Data: <P&#244;&#160;61     &#161;61   > 50 F4 A0 36 31 02 00 00 80 03 A1 36 31 02 00 00 
{69} normal block at 0x0000023136A0F1D0, 16 bytes long.
 Data: < &#234;k!&#246;           > 80 EA 6B 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023136A0EEB0, 16 bytes long.
 Data: <@&#233;k!&#246;           > 40 E9 6B 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023136A0F3B0, 16 bytes long.
 Data: <&#248;Wh!&#246;           > F8 57 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023136A0F5E0, 16 bytes long.
 Data: <&#216;Wh!&#246;           > D8 57 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023136A0F360, 16 bytes long.
 Data: <P h!&#246;           > 50 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023136A0EF00, 16 bytes long.
 Data: <0 h!&#246;           > 30 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023136A0E9B0, 16 bytes long.
 Data: <&#224; h!&#246;           > E0 02 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023136A0EF50, 16 bytes long.
 Data: <  h!&#246;           > 10 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023136A0F040, 16 bytes long.
 Data: <p h!&#246;           > 70 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023136A0EE60, 16 bytes long.
 Data: < &#192;f!&#246;           > 18 C0 66 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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