Task 38648832

Name test_354-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND8370_0
Workunit 31593517
Created 23 Oct 2026, 20:52:53 UTC
Sent 23 Oct 2026, 21:36:53 UTC
Report deadline 28 Oct 2026, 21:36:53 UTC
Received 23 Oct 2026, 22:39:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618046
Run time 15 min 26 sec
CPU time 13 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.08 MB
Peak swap size 11.49 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:23:25 (21860): wrapper (7.9.26016): starting
00:23:25 (21860): 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
00:23:26 (21860): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:23:26 (21860): 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\1\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\1\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
00:38:14 (21860): C:/Windows/system32/cmd.exe exited; CPU time 833.875000
00:38:14 (21860): 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: 19166161 bytes.
Dumping objects ->
{3835276} normal block at 0x000002106E0D78D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002106E0D75C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002106E0D7470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002106E0D7630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002106E0D7550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002106FEC73C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000002106FEE1590, 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) : {3835187} normal block at 0x000002106E0CD810, 8 bytes long.
 Data: <  \n    > 00 00 5C 6E 10 02 00 00 
{3834566} normal block at 0x000002106FEE0CA0, 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 0x000002106E0CDDB0, 8 bytes long.
 Data: <&#208;&#219; n    > D0 DB 0B 6E 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002106E0D0D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002106E0C5E50, 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 0x000002106E0D8CA0, 16 bytes long.
 Data: <8  n            > 38 90 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002106E0D8B60, 16 bytes long.
 Data: <   n            > 10 90 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002106E0CEE50, 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 0x000002106E0D8340, 16 bytes long.
 Data: <&#232;  n            > E8 8F 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002106E0D8430, 16 bytes long.
 Data: <&#192;  n            > C0 8F 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002106E0D8C00, 16 bytes long.
 Data: <   n            > 98 8F 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002106E0D80C0, 16 bytes long.
 Data: <p  n            > 70 8F 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002106E0D7940, 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 0x000002106E0D8C50, 16 bytes long.
 Data: <&#248;  n            > F8 8D 0C 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002106E0CEDF0, 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 0x000002106E0D8390, 16 bytes long.
 Data: <&#208;  n            > D0 8D 0C 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002106E0D8570, 16 bytes long.
 Data: <&#168;  n            > A8 8D 0C 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002106E0D8070, 16 bytes long.
 Data: <   n            > 80 8D 0C 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002106E0D7F30, 16 bytes long.
 Data: <X  n            > 58 8D 0C 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002106E0D89D0, 16 bytes long.
 Data: <0  n            > 30 8D 0C 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002106E0D81B0, 16 bytes long.
 Data: <   n            > 08 8D 0C 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002106E0CF510, 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 0x000002106E0D8160, 16 bytes long.
 Data: <&#224;&#140; n            > E0 8C 0C 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002106E0C8CE0, 320 bytes long.
 Data: <`  n     &#245; n    > 60 81 0D 6E 10 02 00 00 10 F5 0C 6E 10 02 00 00 
{276} normal block at 0x000002106E0D7E40, 16 bytes long.
 Data: <P  n            > 50 8F 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002106E0D8A20, 16 bytes long.
 Data: <(  n            > 28 8F 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002106E0CF4B0, 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 0x000002106E0D85C0, 16 bytes long.
 Data: <   n            > 00 8F 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002106E0CF3F0, 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 0x000002106E0D8980, 16 bytes long.
 Data: <H&#142; n            > 48 8E 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002106E0D82F0, 16 bytes long.
 Data: < &#142; n            > 20 8E 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002106E0D8520, 16 bytes long.
 Data: <&#248;  n            > F8 8D 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002106E0D8890, 16 bytes long.
 Data: <&#208;  n            > D0 8D 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002106E0D8BB0, 16 bytes long.
 Data: <&#168;  n            > A8 8D 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002106E0D7F80, 16 bytes long.
 Data: <   n            > 80 8D 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002106E0D84D0, 16 bytes long.
 Data: <&#176;y n            > B0 79 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002106E0D79B0, 40 bytes long.
 Data: <&#208;&#132; n    &#192;s&#236;o    > D0 84 0D 6E 10 02 00 00 C0 73 EC 6F 10 02 00 00 
{262} normal block at 0x000002106E0D8020, 16 bytes long.
 Data: <`  n            > 60 8D 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002106E0D8AC0, 16 bytes long.
 Data: <8  n            > 38 8D 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002106E0CFAB0, 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 0x000002106E0D8B10, 16 bytes long.
 Data: <   n            > 10 8D 0D 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002106E0D8D10, 992 bytes long.
 Data: < &#139; n    &#176;&#250; n    > 10 8B 0D 6E 10 02 00 00 B0 FA 0C 6E 10 02 00 00 
{94} normal block at 0x000002106E0CF030, 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 0x000002106E0CD630, 16 bytes long.
 Data: < &#243; n            > 20 F3 0B 6E 10 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002106E0BF320, 40 bytes long.
 Data: <0&#214; n    0&#240; n    > 30 D6 0C 6E 10 02 00 00 30 F0 0C 6E 10 02 00 00 
{71} normal block at 0x000002106E0CD540, 16 bytes long.
 Data: < &#234;:&#161;&#246;           > 80 EA 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002106E0CD9A0, 16 bytes long.
 Data: <@&#233;:&#161;&#246;           > 40 E9 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002106E0CDE50, 16 bytes long.
 Data: <&#248;W7&#161;&#246;           > F8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002106E0CDCC0, 16 bytes long.
 Data: <&#216;W7&#161;&#246;           > D8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002106E0CD900, 16 bytes long.
 Data: <P 7&#161;&#246;           > 50 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002106E0CDB80, 16 bytes long.
 Data: <0 7&#161;&#246;           > 30 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002106E0CD0E0, 16 bytes long.
 Data: <&#224; 7&#161;&#246;           > E0 02 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002106E0CD400, 16 bytes long.
 Data: <  7&#161;&#246;           > 10 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002106E0CD770, 16 bytes long.
 Data: <p 7&#161;&#246;           > 70 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002106E0CD3B0, 16 bytes long.
 Data: < &#192;5&#161;&#246;           > 18 C0 35 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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