Task 38677900

Name	test_556-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND0069_1
Workunit	31619706
Created	26 Oct 2026, 15:45:04 UTC
Sent	26 Oct 2026, 15:45:07 UTC
Report deadline	31 Oct 2026, 15:45:07 UTC
Received	26 Oct 2026, 17:58:47 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	640448
Run time	28 min 25 sec
CPU time	26 min 16 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	22,590.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	738.40 MB
Peak swap size	12.95 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:09:50 (6820): wrapper (7.9.26016): starting
18:09:50 (6820): 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
18:09:51 (6820): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:51 (6820): 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\3\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\3\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) : {3835330} normal block at 0x000002832A14EEA0, 8 bytes long.
 Data: <   *    > 00 00 0D 2A 83 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002832BE42720, 1080 bytes long.
 Data: < %      p       > A4 25 00 00 CD CD CD CD 70 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002832A150C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:26:18 (23176): wrapper (7.9.26016): starting
18:26:18 (23176): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\3\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1677} normal block at 0x0000023DCFBC6EB0, 8 bytes long.
 Data: <    =   > 00 00 B7 CF 3D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000023DCFBC81F0, 1080 bytes long.
 Data: < _      H       > A8 5F 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
18:33:52 (3900): wrapper (7.9.26016): starting
18:33:52 (3900): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\3\tmp" existiert bereits.
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
18:57:38 (3900): C:/Windows/system32/cmd.exe exited; CPU time 1373.796875
18:57:38 (3900): 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: 20979728 bytes.
Dumping objects ->
{1765} normal block at 0x00000222A46F5A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1754} normal block at 0x00000222A46F6170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1743} normal block at 0x00000222A46F6100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1732} normal block at 0x00000222A46F5ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1721} normal block at 0x00000222A46F6090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1690} normal block at 0x00000222A46DF400, 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) : {1677} normal block at 0x00000222A46F4FF0, 8 bytes long.
 Data: <  i "   > 00 00 69 A4 22 02 00 00 
{304} normal block at 0x00000222A46F4780, 8 bytes long.
 Data: < ?o "   > E0 3F 6F A4 22 02 00 00 
{295} normal block at 0x00000222A46E5B60, 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 0x00000222A46F4960, 16 bytes long.
 Data: <(Yo "           > 28 59 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000222A46F4910, 16 bytes long.
 Data: < Yo "           > 00 59 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000222A46EF7E0, 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 0x00000222A46F48C0, 16 bytes long.
 Data: < Xo "           > D8 58 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000222A46F5130, 16 bytes long.
 Data: < Xo "           > B0 58 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000222A46F4870, 16 bytes long.
 Data: < Xo "           > 88 58 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000222A46F4FA0, 16 bytes long.
 Data: <`Xo "           > 60 58 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000222A46F6020, 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 0x00000222A46F5540, 16 bytes long.
 Data: <x m "           > 78 FF 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000222A46EF3C0, 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 0x00000222A46F4730, 16 bytes long.
 Data: <P m "           > 50 FF 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000222A46F4820, 16 bytes long.
 Data: <( m "           > 28 FF 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000222A46F4B40, 16 bytes long.
 Data: <  m "           > 00 FF 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000222A46F46E0, 16 bytes long.
 Data: <  m "           > D8 FE 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000222A46F54A0, 16 bytes long.
 Data: <  m "           > B0 FE 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000222A46F5450, 16 bytes long.
 Data: <  m "           > 88 FE 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000222A46EF840, 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 0x00000222A46F5040, 16 bytes long.
 Data: <` m "           > 60 FE 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000222A46DFE60, 320 bytes long.
 Data: <@Po "   @ n "   > 40 50 6F A4 22 02 00 00 40 F8 6E A4 22 02 00 00 
{274} normal block at 0x00000222A46F4F00, 16 bytes long.
 Data: <@Xo "           > 40 58 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000222A46F4A50, 16 bytes long.
 Data: < Xo "           > 18 58 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000222A46EF900, 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 0x00000222A46F50E0, 16 bytes long.
 Data: < Wo "           > F0 57 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000222A46EF600, 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 0x00000222A46F49B0, 16 bytes long.
 Data: <8Wo "           > 38 57 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222A46F5310, 16 bytes long.
 Data: < Wo "           > 10 57 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000222A46F4C80, 16 bytes long.
 Data: < Vo "           > E8 56 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000222A46F4640, 16 bytes long.
 Data: < Vo "           > C0 56 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000222A46F4E10, 16 bytes long.
 Data: < Vo "           > 98 56 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000222A46F47D0, 16 bytes long.
 Data: <pVo "           > 70 56 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222A46F4690, 16 bytes long.
 Data: <  m "           > 90 DD 6D A4 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000222A46DDD90, 40 bytes long.
 Data: < Fo "     m "   > 90 46 6F A4 22 02 00 00 00 F4 6D A4 22 02 00 00 
{260} normal block at 0x00000222A46F4AF0, 16 bytes long.
 Data: <PVo "           > 50 56 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000222A46F5090, 16 bytes long.
 Data: <(Vo "           > 28 56 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000222A46EFA80, 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 0x00000222A46F5400, 16 bytes long.
 Data: < Vo "           > 00 56 6F A4 22 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000222A46F5600, 992 bytes long.
 Data: < To "     n "   > 00 54 6F A4 22 02 00 00 80 FA 6E A4 22 02 00 00 
{92} normal block at 0x00000222A46EF360, 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 0x00000222A46EE7D0, 16 bytes long.
 Data: <0@n "           > 30 40 6E A4 22 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000222A46E4030, 40 bytes long.
 Data: <  n "   ` n "   > D0 E7 6E A4 22 02 00 00 60 F3 6E A4 22 02 00 00 
{69} normal block at 0x00000222A46EE5A0, 16 bytes long.
 Data: <  Pi            > 80 EA 50 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000222A46EE370, 16 bytes long.
 Data: <@ Pi            > 40 E9 50 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000222A46EEE10, 16 bytes long.
 Data: < WMi            > F8 57 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000222A46EE640, 16 bytes long.
 Data: < WMi            > D8 57 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000222A46EEAF0, 16 bytes long.
 Data: <P Mi            > 50 04 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000222A46EE550, 16 bytes long.
 Data: <0 Mi            > 30 04 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222A46EE320, 16 bytes long.
 Data: <  Mi            > E0 02 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000222A46EE460, 16 bytes long.
 Data: <  Mi            > 10 04 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000222A46EEDC0, 16 bytes long.
 Data: <p Mi            > 70 04 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000222A46EE6E0, 16 bytes long.
 Data: <  Ki            > 18 C0 4B 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>