Task 38679939

Name	test_414-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND0826_0
Workunit	31621693
Created	26 Oct 2026, 22:15:46 UTC
Sent	26 Oct 2026, 22:15:53 UTC
Report deadline	31 Oct 2026, 22:15:53 UTC
Received	28 Oct 2026, 1:34:36 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	654379
Run time	34 min 5 sec
CPU time	33 min 8 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	33,165.87 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	737.37 MB
Peak swap size	13.00 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:59:08 (46808): wrapper (7.9.26016): starting
16:59:08 (46808): 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
16:59:09 (46808): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:59:09 (46808): 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\55\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\55\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) : {3835174} normal block at 0x0000021309D3D650, 8 bytes long.
 Data: <        > 00 00 13 0A 13 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000021309E1E630, 1080 bytes long.
 Data: <        ,       > 04 B3 00 00 CD CD CD CD 2C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021309D41C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:21:39 (46448): wrapper (7.9.26016): starting
18:21:39 (46448): 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\55\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
18:33:42 (46448): C:/Windows/system32/cmd.exe exited; CPU time 710.437500
18:33:42 (46448): 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: 20094359 bytes.
Dumping objects ->
{1603} normal block at 0x000001D9D24246E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1592} normal block at 0x000001D9D2424050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x000001D9D24241A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1570} normal block at 0x000001D9D2424130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1559} normal block at 0x000001D9D2424600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1528} normal block at 0x000001D9D24194B0, 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) : {1515} normal block at 0x000001D9D2426360, 8 bytes long.
 Data: <  =     > 00 00 3D D2 D9 01 00 00 
{310} normal block at 0x000001D9D2425DC0, 8 bytes long.
 Data: < pB     > 10 70 42 D2 D9 01 00 00 
{301} normal block at 0x000001D9D24165E0, 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 0x000001D9D24260E0, 16 bytes long.
 Data: < oB             > 18 6F 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D9D24269A0, 16 bytes long.
 Data: < nB             > F0 6E 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D9D241FAD0, 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 0x000001D9D2426950, 16 bytes long.
 Data: < nB             > C8 6E 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D9D24264A0, 16 bytes long.
 Data: < nB             > A0 6E 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D9D2425D70, 16 bytes long.
 Data: <xnB             > 78 6E 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9D2426590, 16 bytes long.
 Data: <PnB             > 50 6E 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D9D24242F0, 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 0x000001D9D2425C80, 16 bytes long.
 Data: <  A             > A8 F1 41 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9D2420190, 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 0x000001D9D2426180, 16 bytes long.
 Data: <  A             > 80 F1 41 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9D2426090, 16 bytes long.
 Data: <X A             > 58 F1 41 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9D24264F0, 16 bytes long.
 Data: <0 A             > 30 F1 41 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9D2425D20, 16 bytes long.
 Data: <  A             > 08 F1 41 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9D24268B0, 16 bytes long.
 Data: <  A             > E0 F0 41 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9D2426220, 16 bytes long.
 Data: <  A             > B8 F0 41 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9D2420490, 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 0x000001D9D2426A90, 16 bytes long.
 Data: <  A             > 90 F0 41 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9D241F090, 320 bytes long.
 Data: < jB       B     > 90 6A 42 D2 D9 01 00 00 90 04 42 D2 D9 01 00 00 
{280} normal block at 0x000001D9D2426810, 16 bytes long.
 Data: <0nB             > 30 6E 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9D2426450, 16 bytes long.
 Data: < nB             > 08 6E 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9D241FFB0, 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 0x000001D9D24269F0, 16 bytes long.
 Data: < mB             > E0 6D 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9D2420370, 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 0x000001D9D2426900, 16 bytes long.
 Data: <(mB             > 28 6D 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9D2426400, 16 bytes long.
 Data: < mB             > 00 6D 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9D2426860, 16 bytes long.
 Data: < lB             > D8 6C 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9D2426130, 16 bytes long.
 Data: < lB             > B0 6C 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9D2426540, 16 bytes long.
 Data: < lB             > 88 6C 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9D2426040, 16 bytes long.
 Data: <`lB             > 60 6C 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9D2425CD0, 16 bytes long.
 Data: <pFB             > 70 46 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9D2424670, 40 bytes long.
 Data: < \B       A     > D0 5C 42 D2 D9 01 00 00 B0 94 41 D2 D9 01 00 00 
{266} normal block at 0x000001D9D24261D0, 16 bytes long.
 Data: <@lB             > 40 6C 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9D2426B30, 16 bytes long.
 Data: < lB             > 18 6C 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9D24203D0, 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 0x000001D9D2426770, 16 bytes long.
 Data: < kB             > F0 6B 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9D2426BF0, 992 bytes long.
 Data: <pgB       B     > 70 67 42 D2 D9 01 00 00 D0 03 42 D2 D9 01 00 00 
{98} normal block at 0x000001D9D241F9B0, 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 0x000001D9D241DAC0, 16 bytes long.
 Data: < EB             > 20 45 42 D2 D9 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001D9D2424520, 40 bytes long.
 Data: <  A       A     > C0 DA 41 D2 D9 01 00 00 B0 F9 41 D2 D9 01 00 00 
{75} normal block at 0x000001D9D241E240, 16 bytes long.
 Data: <   ^            > 80 EA 81 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D9D241DF20, 16 bytes long.
 Data: <@  ^            > 40 E9 81 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D9D241DCA0, 16 bytes long.
 Data: < W~^            > F8 57 7E 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D9D241E3D0, 16 bytes long.
 Data: < W~^            > D8 57 7E 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D9D241DED0, 16 bytes long.
 Data: <P ~^            > 50 04 7E 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D9D241DE80, 16 bytes long.
 Data: <0 ~^            > 30 04 7E 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D9D241D930, 16 bytes long.
 Data: <  ~^            > E0 02 7E 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D9D241DC00, 16 bytes long.
 Data: <  ~^            > 10 04 7E 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9D241E2E0, 16 bytes long.
 Data: <p ~^            > 70 04 7E 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9D241E470, 16 bytes long.
 Data: <  |^            > 18 C0 7C 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>