Task 38683131

Name	test_39-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND0061_0
Workunit	31624710
Created	27 Oct 2026, 10:33:10 UTC
Sent	27 Oct 2026, 10:33:19 UTC
Report deadline	1 Nov 2026, 10:33:19 UTC
Received	27 Oct 2026, 13:50:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	590723
Run time	47 min 23 sec
CPU time	47 min 23 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	9,255.46 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	711.57 MB
Peak swap size	8.36 GB
Peak disk usage	4.12 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:43:25 (15272): wrapper (7.9.26016): starting
07:43:25 (15272): 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
07:43:26 (15272): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:43:26 (15272): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835420} normal block at 0x000001D57C61F540, 8 bytes long.
 Data: <   |    > 00 00 B5 7C D5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001D57E3FE770, 1080 bytes long.
 Data: <        ,       > FC 0D 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D57C617020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:05:45 (14904): wrapper (7.9.26016): starting
08:05:45 (14904): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1762} normal block at 0x000001DB71856510, 8 bytes long.
 Data: <  )s    > 00 00 29 73 DB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001DB71856EF0, 1080 bytes long.
 Data: <HQ      `       > 48 51 00 00 CD CD CD CD 60 00 00 00 00 00 00 00 
Object dump complete.
08:10:49 (13976): wrapper (7.9.26016): starting
08:10:49 (13976): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
08:50:09 (13976): C:/Windows/system32/cmd.exe exited; CPU time 2224.359375
08:50:09 (13976): 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: 36412546 bytes.
Dumping objects ->
{1850} normal block at 0x000001D5C1505380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1839} normal block at 0x000001D5C1505690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1828} normal block at 0x000001D5C1505770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1817} normal block at 0x000001D5C1505230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1806} normal block at 0x000001D5C1505150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1775} normal block at 0x000001D5C14FA400, 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) : {1762} normal block at 0x000001D5C15068C0, 8 bytes long.
 Data: <        > 00 00 05 C3 D5 01 00 00 
{309} normal block at 0x000001D5C15063C0, 8 bytes long.
 Data: < nP     > 90 6E 50 C1 D5 01 00 00 
{300} normal block at 0x000001D5C14F7A40, 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 0x000001D5C1506500, 16 bytes long.
 Data: < mP             > 98 6D 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D5C1506A00, 16 bytes long.
 Data: <pmP             > 70 6D 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D5C1501540, 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 0x000001D5C1505E70, 16 bytes long.
 Data: <HmP             > 48 6D 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D5C1506370, 16 bytes long.
 Data: < mP             > 20 6D 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D5C1505E20, 16 bytes long.
 Data: < lP             > F8 6C 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D5C15060F0, 16 bytes long.
 Data: < lP             > D0 6C 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D5C15055B0, 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 0x000001D5C15064B0, 16 bytes long.
 Data: <  N             > D8 FF 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D5C15019C0, 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 0x000001D5C1505D80, 16 bytes long.
 Data: <  N             > B0 FF 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D5C1506320, 16 bytes long.
 Data: <  N             > 88 FF 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D5C15065F0, 16 bytes long.
 Data: <` N             > 60 FF 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D5C15065A0, 16 bytes long.
 Data: <8 N             > 38 FF 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D5C15062D0, 16 bytes long.
 Data: <  N             > 10 FF 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D5C1506280, 16 bytes long.
 Data: <  N             > E8 FE 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D5C1501480, 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 0x000001D5C1505CE0, 16 bytes long.
 Data: <  N             > C0 FE 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D5C14EFEC0, 320 bytes long.
 Data: < \P       P     > E0 5C 50 C1 D5 01 00 00 80 14 50 C1 D5 01 00 00 
{279} normal block at 0x000001D5C15060A0, 16 bytes long.
 Data: < lP             > B0 6C 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D5C1506870, 16 bytes long.
 Data: < lP             > 88 6C 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D5C1501D80, 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 0x000001D5C1505F10, 16 bytes long.
 Data: <`lP             > 60 6C 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D5C1501C60, 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 0x000001D5C1506000, 16 bytes long.
 Data: < kP             > A8 6B 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D5C15069B0, 16 bytes long.
 Data: < kP             > 80 6B 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D5C1505F60, 16 bytes long.
 Data: <XkP             > 58 6B 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D5C1505C40, 16 bytes long.
 Data: <0kP             > 30 6B 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D5C1506960, 16 bytes long.
 Data: < kP             > 08 6B 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D5C1505EC0, 16 bytes long.
 Data: < jP             > E0 6A 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D5C1506690, 16 bytes long.
 Data: < WP             > 00 57 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D5C1505700, 40 bytes long.
 Data: < fP       O     > 90 66 50 C1 D5 01 00 00 00 A4 4F C1 D5 01 00 00 
{265} normal block at 0x000001D5C1506410, 16 bytes long.
 Data: < jP             > C0 6A 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D5C1506050, 16 bytes long.
 Data: < jP             > 98 6A 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D5C1501900, 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 0x000001D5C1506550, 16 bytes long.
 Data: <pjP             > 70 6A 50 C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D5C1506A70, 992 bytes long.
 Data: <PeP       P     > 50 65 50 C1 D5 01 00 00 00 19 50 C1 D5 01 00 00 
{97} normal block at 0x000001D5C1501B40, 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 0x000001D5C15006C0, 16 bytes long.
 Data: <` N             > 60 D8 4E C1 D5 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001D5C14ED860, 40 bytes long.
 Data: <  P     @ P     > C0 06 50 C1 D5 01 00 00 40 1B 50 C1 D5 01 00 00 
{74} normal block at 0x000001D5C15005D0, 16 bytes long.
 Data: <                > 80 EA A0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D5C1500080, 16 bytes long.
 Data: <@               > 40 E9 A0 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D5C15003F0, 16 bytes long.
 Data: < W              > F8 57 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D5C1500B70, 16 bytes long.
 Data: < W              > D8 57 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D5C1500530, 16 bytes long.
 Data: <P               > 50 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D5C1500850, 16 bytes long.
 Data: <0               > 30 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D5C1500CB0, 16 bytes long.
 Data: <                > E0 02 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D5C1500C60, 16 bytes long.
 Data: <                > 10 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D5C1500990, 16 bytes long.
 Data: <p               > 70 04 9D B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D5C1500350, 16 bytes long.
 Data: <                > 18 C0 9B B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>