Task 38645877

Name	test_2-GPUGRID_TEST_ATM_1000_20261023-0-1-RND1614_0
Workunit	31590839
Created	23 Oct 2026, 16:17:24 UTC
Sent	23 Oct 2026, 16:34:37 UTC
Report deadline	28 Oct 2026, 16:34:37 UTC
Received	24 Oct 2026, 12:21:13 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652152
Run time	1 hours 17 min 1 sec
CPU time	1 hours 9 min 50 sec
Validate state	Valid
Credit	1,000.00
Device peak FLOPS	9,462.82 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	677.56 MB
Peak swap size	5.26 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:04:10 (13524): wrapper (7.9.26016): starting
13:04:10 (13524): 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
13:04:14 (13524): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:04:15 (13524): 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\12\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\12\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) : {3835221} normal block at 0x0000026F58017E30, 8 bytes long.
 Data: <   Wo   > 00 00 FB 57 6F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000026F59BE4330, 1080 bytes long.
 Data: < /      0       > C0 2F 00 00 CD CD CD CD 30 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026F58021BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:03:52 (18276): wrapper (7.9.26016): starting
07:03:52 (18276): 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\12\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
08:20:45 (18276): C:/Windows/system32/cmd.exe exited; CPU time 4190.171875
08:20:45 (18276): 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: 70480965 bytes.
Dumping objects ->
{1654} normal block at 0x000001A7F3A9CCF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1643} normal block at 0x000001A7F3A9D070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1632} normal block at 0x000001A7F3A9CF20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1621} normal block at 0x000001A7F3A9CE40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1610} normal block at 0x000001A7F3A9CF90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1579} normal block at 0x000001A7F3A87150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1568} normal block at 0x000001A7F3AA2A60, 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) : {1565} normal block at 0x000001A7F3AA3570, 8 bytes long.
 Data: <        > 00 00 A7 F3 A7 01 00 00 
{927} normal block at 0x000001A7F3A8BC50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x000001A7F3AA2E40, 8 bytes long.
 Data: <P%      > 50 25 AA F3 A7 01 00 00 
{298} normal block at 0x000001A7F3A86A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A7F3AA31B0, 16 bytes long.
 Data: <8Q              > 38 51 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A7F3AA3520, 16 bytes long.
 Data: < Q              > 10 51 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A7F3A9F250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A7F3AA3700, 16 bytes long.
 Data: < P              > E8 50 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A7F3AA3160, 16 bytes long.
 Data: < P              > C0 50 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A7F3AA36B0, 16 bytes long.
 Data: < P              > 98 50 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7F3AA3020, 16 bytes long.
 Data: <pP              > 70 50 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7F3A9CC10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A7F3AA2FD0, 16 bytes long.
 Data: < i              > D8 69 A8 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A7F3A9F190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A7F3AA3C00, 16 bytes long.
 Data: < i              > B0 69 A8 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A7F3AA30C0, 16 bytes long.
 Data: < i              > 88 69 A8 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A7F3AA3890, 16 bytes long.
 Data: <`i              > 60 69 A8 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7F3AA2F80, 16 bytes long.
 Data: <8i              > 38 69 A8 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7F3AA3480, 16 bytes long.
 Data: < i              > 10 69 A8 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A7F3AA3980, 16 bytes long.
 Data: < h              > E8 68 A8 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7F3A9F130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A7F3AA2EE0, 16 bytes long.
 Data: < h              > C0 68 A8 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A7F3A868C0, 320 bytes long.
 Data: < .      0       > E0 2E AA F3 A7 01 00 00 30 F1 A9 F3 A7 01 00 00 
{277} normal block at 0x000001A7F3AA2F30, 16 bytes long.
 Data: <PP              > 50 50 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7F3AA33E0, 16 bytes long.
 Data: <(P              > 28 50 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A7F3A9FC70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A7F3AA3930, 16 bytes long.
 Data: < P              > 00 50 AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A7F3A9F3D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A7F3AA3070, 16 bytes long.
 Data: <HO              > 48 4F AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7F3AA34D0, 16 bytes long.
 Data: < O              > 20 4F AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A7F3AA3D90, 16 bytes long.
 Data: < N              > F8 4E AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7F3AA3D40, 16 bytes long.
 Data: < N              > D0 4E AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7F3AA3CA0, 16 bytes long.
 Data: < N              > A8 4E AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7F3AA3390, 16 bytes long.
 Data: < N              > 80 4E AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A7F3AA3CF0, 16 bytes long.
 Data: <p               > 70 C9 A9 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A7F3A9C970, 40 bytes long.
 Data: < <      Pq      > F0 3C AA F3 A7 01 00 00 50 71 A8 F3 A7 01 00 00 
{263} normal block at 0x000001A7F3AA3C50, 16 bytes long.
 Data: <`N              > 60 4E AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A7F3AA3A70, 16 bytes long.
 Data: <8N              > 38 4E AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A7F3A9F010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A7F3AA3A20, 16 bytes long.
 Data: < N              > 10 4E AA F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A7F3AA4E10, 992 bytes long.
 Data: < :              > 20 3A AA F3 A7 01 00 00 10 F0 A9 F3 A7 01 00 00 
{95} normal block at 0x000001A7F3A9EFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A7F3A97440, 16 bytes long.
 Data: <`               > 60 CD A9 F3 A7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A7F3A9CD60, 40 bytes long.
 Data: <@t              > 40 74 A9 F3 A7 01 00 00 B0 EF A9 F3 A7 01 00 00 
{72} normal block at 0x000001A7F3A97580, 16 bytes long.
 Data: <  =             > 80 EA 3D F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A7F3A97850, 16 bytes long.
 Data: <@ =             > 40 E9 3D F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A7F3A97DF0, 16 bytes long.
 Data: < W:             > F8 57 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A7F3A97D50, 16 bytes long.
 Data: < W:             > D8 57 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A7F3A97D00, 16 bytes long.
 Data: <P :             > 50 04 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A7F3A97F80, 16 bytes long.
 Data: <0 :             > 30 04 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A7F3A98340, 16 bytes long.
 Data: <  :             > E0 02 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A7F3A97DA0, 16 bytes long.
 Data: <  :             > 10 04 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A7F3A979E0, 16 bytes long.
 Data: <p :             > 70 04 3A F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A7F3A97AD0, 16 bytes long.
 Data: <  8             > 18 C0 38 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>