Task 38700003

Name	test_227-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND0494_0
Workunit	31640342
Created	6 Nov 2026, 13:10:58 UTC
Sent	6 Nov 2026, 13:11:02 UTC
Report deadline	11 Nov 2026, 13:11:02 UTC
Received	7 Nov 2026, 9:15:04 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	632044
Run time	26 min 49 sec
CPU time	23 min 17 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	84,053.55 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	716.66 MB
Peak swap size	7.12 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:48:15 (31872): wrapper (7.9.26016): starting
06:48:15 (31872): 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
06:48:18 (31872): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:48:18 (31872): 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) : {3835132} normal block at 0x000001D097F8EAB0, 8 bytes long.
 Data: <  :     > 00 00 3A 98 D0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001D099CD4350, 1080 bytes long.
 Data: <Hc              > 48 63 00 00 CD CD CD CD 84 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001D097F92D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:00:00 (28840): wrapper (7.9.26016): starting
01:00:00 (28840): 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\3\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
01:14:24 (28840): C:/Windows/system32/cmd.exe exited; CPU time 793.437500
01:14:24 (28840): 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: 15535670 bytes.
Dumping objects ->
{1559} normal block at 0x00000184D1A20CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1548} normal block at 0x00000184D1A21150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1537} normal block at 0x00000184D1A20F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1526} normal block at 0x00000184D1A21000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1515} normal block at 0x00000184D1A20C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1484} normal block at 0x00000184D1A0FB70, 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) : {1471} normal block at 0x00000184D1A263E0, 8 bytes long.
 Data: <        > 00 00 9B D1 84 01 00 00 
{312} normal block at 0x00000184D1A26E30, 8 bytes long.
 Data: < t      > F0 74 A2 D1 84 01 00 00 
{303} normal block at 0x00000184D1A16FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x00000184D1A26520, 16 bytes long.
 Data: < s              > F8 73 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000184D1A27060, 16 bytes long.
 Data: < s              > D0 73 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000184D1A1FEA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x00000184D1A261B0, 16 bytes long.
 Data: < s              > A8 73 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000184D1A26D90, 16 bytes long.
 Data: < s              > 80 73 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000184D1A26340, 16 bytes long.
 Data: <Xs              > 58 73 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000184D1A26F70, 16 bytes long.
 Data: <0s              > 30 73 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000184D1A210E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000184D1A26610, 16 bytes long.
 Data: <                > A8 F2 A0 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000184D1A20560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x00000184D1A26D40, 16 bytes long.
 Data: <                > 80 F2 A0 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000184D1A26ED0, 16 bytes long.
 Data: <X               > 58 F2 A0 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000184D1A26930, 16 bytes long.
 Data: <0               > 30 F2 A0 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000184D1A26570, 16 bytes long.
 Data: <                > 08 F2 A0 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000184D1A262A0, 16 bytes long.
 Data: <                > E0 F1 A0 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000184D1A26840, 16 bytes long.
 Data: <                > B8 F1 A0 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000184D1A1FD20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x00000184D1A26110, 16 bytes long.
 Data: <                > 90 F1 A0 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000184D1A0F190, 320 bytes long.
 Data: < a              > 10 61 A2 D1 84 01 00 00 20 FD A1 D1 84 01 00 00 
{282} normal block at 0x00000184D1A265C0, 16 bytes long.
 Data: < s              > 10 73 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000184D1A26E80, 16 bytes long.
 Data: < r              > E8 72 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000184D1A203E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x00000184D1A26B10, 16 bytes long.
 Data: < r              > C0 72 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000184D1A20680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000184D1A26CF0, 16 bytes long.
 Data: < r              > 08 72 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000184D1A26F20, 16 bytes long.
 Data: < q              > E0 71 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000184D1A26430, 16 bytes long.
 Data: < q              > B8 71 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000184D1A268E0, 16 bytes long.
 Data: < q              > 90 71 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000184D1A26FC0, 16 bytes long.
 Data: <hq              > 68 71 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000184D1A264D0, 16 bytes long.
 Data: <@q              > 40 71 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000184D1A26C50, 16 bytes long.
 Data: <                > 10 13 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000184D1A21310, 40 bytes long.
 Data: <Pl      p       > 50 6C A2 D1 84 01 00 00 70 FB A0 D1 84 01 00 00 
{268} normal block at 0x00000184D1A26390, 16 bytes long.
 Data: < q              > 20 71 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000184D1A267A0, 16 bytes long.
 Data: < p              > F8 70 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000184D1A207A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x00000184D1A26700, 16 bytes long.
 Data: < p              > D0 70 A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000184D1A270D0, 992 bytes long.
 Data: < g              > 00 67 A2 D1 84 01 00 00 A0 07 A2 D1 84 01 00 00 
{100} normal block at 0x00000184D1A205C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x00000184D1A1E380, 16 bytes long.
 Data: <                > B0 0E A2 D1 84 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000184D1A20EB0, 40 bytes long.
 Data: <                > 80 E3 A1 D1 84 01 00 00 C0 05 A2 D1 84 01 00 00 
{77} normal block at 0x00000184D1A1E470, 16 bytes long.
 Data: <                > 80 EA 12 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000184D1A1E010, 16 bytes long.
 Data: <@               > 40 E9 12 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000184D1A1DC00, 16 bytes long.
 Data: < W              > F8 57 0F 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000184D1A1DD40, 16 bytes long.
 Data: < W              > D8 57 0F 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000184D1A1E830, 16 bytes long.
 Data: <P               > 50 04 0F 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000184D1A1E5B0, 16 bytes long.
 Data: <0               > 30 04 0F 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000184D1A1E3D0, 16 bytes long.
 Data: <                > E0 02 0F 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000184D1A1E0B0, 16 bytes long.
 Data: <                > 10 04 0F 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000184D1A1E920, 16 bytes long.
 Data: <p               > 70 04 0F 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000184D1A1DCA0, 16 bytes long.
 Data: <                > 18 C0 0D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>