Task 38654646

Name	test_233-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND2394_0
Workunit	31598458
Created	24 Oct 2026, 7:40:30 UTC
Sent	24 Oct 2026, 7:40:31 UTC
Report deadline	29 Oct 2026, 7:40:31 UTC
Received	24 Oct 2026, 18:23:17 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	620057
Run time	47 min 40 sec
CPU time	42 min 17 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	5,156.89 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	695.84 MB
Peak swap size	5.21 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:44:04 (18664): wrapper (7.9.26016): starting
10:44:04 (18664): 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
10:44:06 (18664): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:44:06 (18664): 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\13\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\13\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) : {3835093} normal block at 0x0000021C66A0B490, 8 bytes long.
 Data: <   f    > 00 00 9E 66 1C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000021C68671B50, 1080 bytes long.
 Data: <(L              > 28 4C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021C669FF550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:13:52 (17632): wrapper (7.9.26016): starting
11:13:52 (17632): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x000001F609D023C0, 8 bytes long.
 Data: <  m     > 00 00 6D 0B F6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001F609D035B0, 1080 bytes long.
 Data: <4>              > 34 3E 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
19:29:27 (16996): wrapper (7.9.26016): starting
19:29:27 (16996): 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\13\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
19:43:27 (16996): C:/Windows/system32/cmd.exe exited; CPU time 742.015625
19:43:27 (16996): 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: 12625423 bytes.
Dumping objects ->
{1534} normal block at 0x0000015EA16F12E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1523} normal block at 0x0000015EA16F1270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1512} normal block at 0x0000015EA16F1350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1501} normal block at 0x0000015EA16F13C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1490} normal block at 0x0000015EA16F1660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1459} normal block at 0x0000015EA16DD600, 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) : {1446} normal block at 0x0000015EA16F2560, 8 bytes long.
 Data: <  k ^   > 00 00 6B A1 5E 01 00 00 
{298} normal block at 0x0000015EA16F26F0, 8 bytes long.
 Data: < 1o ^   > 10 31 6F A1 5E 01 00 00 
{289} normal block at 0x0000015EA16ECC10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000015EA16F1BB0, 16 bytes long.
 Data: < 0o ^           > 18 30 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015EA16F1E30, 16 bytes long.
 Data: < /o ^           > F0 2F 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015EA16ED620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000015EA16F2510, 16 bytes long.
 Data: < /o ^           > C8 2F 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015EA16F2420, 16 bytes long.
 Data: < /o ^           > A0 2F 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015EA16F21F0, 16 bytes long.
 Data: <x/o ^           > 78 2F 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015EA16F26A0, 16 bytes long.
 Data: <P/o ^           > 50 2F 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015EA16F1510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000015EA16F2060, 16 bytes long.
 Data: <8 m ^           > 38 E1 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015EA16ED5C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000015EA16F21A0, 16 bytes long.
 Data: <  m ^           > 10 E1 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015EA16F2650, 16 bytes long.
 Data: <  m ^           > E8 E0 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015EA16F23D0, 16 bytes long.
 Data: <  m ^           > C0 E0 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015EA16F24C0, 16 bytes long.
 Data: <  m ^           > 98 E0 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015EA16F2150, 16 bytes long.
 Data: <p m ^           > 70 E0 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015EA16F1D40, 16 bytes long.
 Data: <H m ^           > 48 E0 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015EA16ED380, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000015EA16F1CF0, 16 bytes long.
 Data: <  m ^           > 20 E0 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015EA16DE020, 320 bytes long.
 Data: <  o ^     n ^   > F0 1C 6F A1 5E 01 00 00 80 D3 6E A1 5E 01 00 00 
{268} normal block at 0x0000015EA16F2380, 16 bytes long.
 Data: <0/o ^           > 30 2F 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015EA16F2330, 16 bytes long.
 Data: < /o ^           > 08 2F 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015EA16ED800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000015EA16F2100, 16 bytes long.
 Data: < .o ^           > E0 2E 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015EA16ED560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000015EA16F2600, 16 bytes long.
 Data: <(.o ^           > 28 2E 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015EA16F1DE0, 16 bytes long.
 Data: < .o ^           > 00 2E 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015EA16F1C50, 16 bytes long.
 Data: < -o ^           > D8 2D 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015EA16F2740, 16 bytes long.
 Data: < -o ^           > B0 2D 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015EA16F22E0, 16 bytes long.
 Data: < -o ^           > 88 2D 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015EA16F1AC0, 16 bytes long.
 Data: <`-o ^           > 60 2D 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015EA16F2470, 16 bytes long.
 Data: <  o ^           > F0 15 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015EA16F15F0, 40 bytes long.
 Data: <p$o ^     m ^   > 70 24 6F A1 5E 01 00 00 00 D6 6D A1 5E 01 00 00 
{254} normal block at 0x0000015EA16F1C00, 16 bytes long.
 Data: <@-o ^           > 40 2D 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000015EA16F1B60, 16 bytes long.
 Data: < -o ^           > 18 2D 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015EA16EDC20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000015EA16F2240, 16 bytes long.
 Data: < ,o ^           > F0 2C 6F A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000015EA16F2CF0, 992 bytes long.
 Data: <@"o ^     n ^   > 40 22 6F A1 5E 01 00 00 20 DC 6E A1 5E 01 00 00 
{86} normal block at 0x0000015EA16ED680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000015EA16EA850, 16 bytes long.
 Data: <  m ^           > B0 AB 6D A1 5E 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000015EA16DABB0, 40 bytes long.
 Data: <P n ^     n ^   > 50 A8 6E A1 5E 01 00 00 80 D6 6E A1 5E 01 00 00 
{63} normal block at 0x0000015EA16EA350, 16 bytes long.
 Data: <                > 80 EA 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015EA16EA440, 16 bytes long.
 Data: <@               > 40 E9 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015EA16E9E00, 16 bytes long.
 Data: < W              > F8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015EA16EA800, 16 bytes long.
 Data: < W              > D8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015EA16EA170, 16 bytes long.
 Data: <P               > 50 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015EA16EAA80, 16 bytes long.
 Data: <0               > 30 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015EA16EA940, 16 bytes long.
 Data: <                > E0 02 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015EA16EA710, 16 bytes long.
 Data: <                > 10 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000015EA16E9EF0, 16 bytes long.
 Data: <p               > 70 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000015EA16EA6C0, 16 bytes long.
 Data: <                > 18 C0 94 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>