Task 38688442

Name	test_781-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND0452_0
Workunit	31629794
Created	28 Oct 2026, 13:57:50 UTC
Sent	28 Oct 2026, 13:57:56 UTC
Report deadline	2 Nov 2026, 13:57:56 UTC
Received	28 Oct 2026, 17:56:28 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652152
Run time	1 hours 11 min 58 sec
CPU time	1 hours 1 min 16 sec
Validate state	Valid
Credit	60,000.00
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	674.50 MB
Peak swap size	5.26 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:45:35 (10588): wrapper (7.9.26016): starting
10:45:35 (10588): 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
10:45:38 (10588): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:45:38 (10588): 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\14\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\14\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 0x0000016485C883E0, 8 bytes long.
 Data: <    d   > 00 00 C5 85 64 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000164878F3D10, 1080 bytes long.
 Data: < A              > E4 41 00 00 CD CD CD CD DC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016485C91D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:26:24 (22028): wrapper (7.9.26016): starting
12:26:24 (22028): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1565} normal block at 0x000001EF1EDA3A60, 8 bytes long.
 Data: <  o     > 00 00 6F 20 EF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001EF1EDA5580, 1080 bytes long.
 Data: < 6      L       > FC 36 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
13:27:29 (15972): wrapper (7.9.26016): starting
13:27:29 (15972): 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\14\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
13:56:05 (15972): C:/Windows/system32/cmd.exe exited; CPU time 1514.093750
13:56:05 (15972): 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: 27554423 bytes.
Dumping objects ->
{1654} normal block at 0x0000029E0509DAE0, 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 0x0000029E0509E090, 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 0x0000029E0509DCA0, 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 0x0000029E0509DDF0, 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 0x0000029E0509DF40, 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 0x0000029E0509FDD0, 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 0x0000029E05086A40, 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 0x0000029E050A4D20, 8 bytes long.
 Data: <        > 00 00 07 05 9E 02 00 00 
{927} normal block at 0x0000029E050870C0, 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 0x0000029E050A4870, 8 bytes long.
 Data: < _      > 80 5F 0A 05 9E 02 00 00 
{298} normal block at 0x0000029E0508BED0, 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 0x0000029E050A4410, 16 bytes long.
 Data: <                > D8 FC 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029E050A4370, 16 bytes long.
 Data: <                > B0 FC 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029E050A0960, 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 0x0000029E050A45A0, 16 bytes long.
 Data: <                > 88 FC 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029E050A49B0, 16 bytes long.
 Data: <`               > 60 FC 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029E050A4000, 16 bytes long.
 Data: <8               > 38 FC 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029E050A4820, 16 bytes long.
 Data: <                > 10 FC 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029E0509E020, 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 0x0000029E050A45F0, 16 bytes long.
 Data: < i              > D8 69 08 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029E0509FEE0, 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 0x0000029E050A4550, 16 bytes long.
 Data: < i              > B0 69 08 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029E050A4F00, 16 bytes long.
 Data: < i              > 88 69 08 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029E050A4780, 16 bytes long.
 Data: <`i              > 60 69 08 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029E050A4EB0, 16 bytes long.
 Data: <8i              > 38 69 08 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029E050A3FB0, 16 bytes long.
 Data: < i              > 10 69 08 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029E050A4D70, 16 bytes long.
 Data: < h              > E8 68 08 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029E050A05A0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{279} normal block at 0x0000029E050A40A0, 16 bytes long.
 Data: < h              > C0 68 08 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029E050868C0, 320 bytes long.
 Data: < @              > A0 40 0A 05 9E 02 00 00 A0 05 0A 05 9E 02 00 00 
{277} normal block at 0x0000029E050A4500, 16 bytes long.
 Data: <                > F0 FB 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029E050A4AA0, 16 bytes long.
 Data: <                > C8 FB 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029E050A0240, 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 0x0000029E050A4320, 16 bytes long.
 Data: <                > A0 FB 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029E050A0300, 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 0x0000029E050A4B90, 16 bytes long.
 Data: <                > E8 FA 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029E050A4E60, 16 bytes long.
 Data: <                > C0 FA 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029E050A48C0, 16 bytes long.
 Data: <                > 98 FA 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029E050A4E10, 16 bytes long.
 Data: <p               > 70 FA 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029E050A4230, 16 bytes long.
 Data: <H               > 48 FA 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029E050A4190, 16 bytes long.
 Data: <                > 20 FA 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029E050A4910, 16 bytes long.
 Data: <                > E0 E1 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029E0509E1E0, 40 bytes long.
 Data: < I              > 10 49 0A 05 9E 02 00 00 D0 FD 09 05 9E 02 00 00 
{263} normal block at 0x0000029E050A46E0, 16 bytes long.
 Data: <                > 00 FA 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029E050A47D0, 16 bytes long.
 Data: <                > D8 F9 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029E050A0180, 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 0x0000029E050A4460, 16 bytes long.
 Data: <                > B0 F9 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029E0509F9B0, 992 bytes long.
 Data: <`D              > 60 44 0A 05 9E 02 00 00 80 01 0A 05 9E 02 00 00 
{95} normal block at 0x0000029E050A03C0, 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 0x0000029E050990E0, 16 bytes long.
 Data: <                > D0 DE 09 05 9E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000029E0509DED0, 40 bytes long.
 Data: <                > E0 90 09 05 9E 02 00 00 C0 03 0A 05 9E 02 00 00 
{72} normal block at 0x0000029E05099130, 16 bytes long.
 Data: <                > 80 EA 97 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029E050991D0, 16 bytes long.
 Data: <@               > 40 E9 97 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029E05098DC0, 16 bytes long.
 Data: < W              > F8 57 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029E050988C0, 16 bytes long.
 Data: < W              > D8 57 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029E05098B40, 16 bytes long.
 Data: <P               > 50 04 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029E05098D20, 16 bytes long.
 Data: <0               > 30 04 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029E05098910, 16 bytes long.
 Data: <                > E0 02 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029E05099360, 16 bytes long.
 Data: <                > 10 04 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029E050993B0, 16 bytes long.
 Data: <p               > 70 04 94 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029E05099040, 16 bytes long.
 Data: <                > 18 C0 92 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>