Task 38679982

Name	test_243-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND4623_0
Workunit	31621732
Created	26 Oct 2026, 22:25:34 UTC
Sent	26 Oct 2026, 22:25:38 UTC
Report deadline	31 Oct 2026, 22:25:38 UTC
Received	27 Oct 2026, 4:03:10 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	140554
Run time	47 min 35 sec
CPU time	47 min 35 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	35,585.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	729.27 MB
Peak swap size	13.03 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:16:23 (20864): wrapper (7.9.26016): starting
19:16:23 (20864): 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
19:16:25 (20864): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:16:25 (20864): 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\4\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\4\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) : {3835144} normal block at 0x000001A1DC2878A0, 8 bytes long.
 Data: <  "     > 00 00 22 DC A1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001A1DDE2EA00, 1080 bytes long.
 Data: < z      4       > 94 7A 00 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A1DC275F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:59:15 (22660): wrapper (7.9.26016): starting
20:59:15 (22660): 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\4\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
21:02:29 (22660): C:/Windows/system32/cmd.exe exited; CPU time 176.687500
21:02:29 (22660): 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: 2835042 bytes.
Dumping objects ->
{1579} normal block at 0x000001FAC8E2EC90, 48 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 0x000001FAC8E2EAD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1557} normal block at 0x000001FAC8E2E980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1546} normal block at 0x000001FAC8E2E910, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1535} normal block at 0x000001FAC8E2EA60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1504} normal block at 0x000001FAC8E1A8E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1493} normal block at 0x000001FAC8E1CDB0, 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) : {1490} normal block at 0x000001FAC8E337D0, 8 bytes long.
 Data: <        > 00 00 D6 C8 FA 01 00 00 
{886} normal block at 0x000001FAC8E1CE70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x000001FAC8E335F0, 8 bytes long.
 Data: <`R      > 60 52 E3 C8 FA 01 00 00 
{296} normal block at 0x000001FAC8E1BD70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001FAC8E33050, 16 bytes long.
 Data: <hQ              > 68 51 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FAC8E33910, 16 bytes long.
 Data: <@Q              > 40 51 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FAC8E2FC40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001FAC8E33780, 16 bytes long.
 Data: < Q              > 18 51 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FAC8E33730, 16 bytes long.
 Data: < P              > F0 50 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FAC8E33870, 16 bytes long.
 Data: < P              > C8 50 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FAC8E33140, 16 bytes long.
 Data: < P              > A0 50 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FAC8E2E6E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001FAC8E33B90, 16 bytes long.
 Data: <x               > 78 A8 E1 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FAC8E2F340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001FAC8E33A00, 16 bytes long.
 Data: <P               > 50 A8 E1 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FAC8E33CD0, 16 bytes long.
 Data: <(               > 28 A8 E1 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FAC8E33410, 16 bytes long.
 Data: <                > 00 A8 E1 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FAC8E330F0, 16 bytes long.
 Data: <                > D8 A7 E1 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FAC8E333C0, 16 bytes long.
 Data: <                > B0 A7 E1 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FAC8E338C0, 16 bytes long.
 Data: <                > 88 A7 E1 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FAC8E2F1C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001FAC8E33370, 16 bytes long.
 Data: <`               > 60 A7 E1 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FAC8E1A760, 320 bytes long.
 Data: <p3              > 70 33 E3 C8 FA 01 00 00 C0 F1 E2 C8 FA 01 00 00 
{275} normal block at 0x000001FAC8E33280, 16 bytes long.
 Data: < P              > 80 50 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FAC8E33190, 16 bytes long.
 Data: <XP              > 58 50 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FAC8E2F100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001FAC8E336E0, 16 bytes long.
 Data: <0P              > 30 50 E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FAC8E2EDA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001FAC8E33AF0, 16 bytes long.
 Data: <xO              > 78 4F E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FAC8E33460, 16 bytes long.
 Data: <PO              > 50 4F E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FAC8E33D70, 16 bytes long.
 Data: <(O              > 28 4F E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FAC8E33640, 16 bytes long.
 Data: < O              > 00 4F E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FAC8E33230, 16 bytes long.
 Data: < N              > D8 4E E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FAC8E33D20, 16 bytes long.
 Data: < N              > B0 4E E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FAC8E33500, 16 bytes long.
 Data: <                > F0 E9 E2 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FAC8E2E9F0, 40 bytes long.
 Data: < 5              > 00 35 E3 C8 FA 01 00 00 E0 A8 E1 C8 FA 01 00 00 
{261} normal block at 0x000001FAC8E32F60, 16 bytes long.
 Data: < N              > 90 4E E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FAC8E33000, 16 bytes long.
 Data: <hN              > 68 4E E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FAC8E2F820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001FAC8E33320, 16 bytes long.
 Data: <@N              > 40 4E E3 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FAC8E34E40, 992 bytes long.
 Data: < 3              > 20 33 E3 C8 FA 01 00 00 20 F8 E2 C8 FA 01 00 00 
{93} normal block at 0x000001FAC8E2EF20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001FAC8E289E0, 16 bytes long.
 Data: <                > 20 EC E2 C8 FA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FAC8E2EC20, 40 bytes long.
 Data: <                > E0 89 E2 C8 FA 01 00 00 20 EF E2 C8 FA 01 00 00 
{70} normal block at 0x000001FAC8E27F90, 16 bytes long.
 Data: <                > 80 EA D3 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FAC8E28940, 16 bytes long.
 Data: <@               > 40 E9 D3 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FAC8E27EF0, 16 bytes long.
 Data: < W              > F8 57 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FAC8E28B70, 16 bytes long.
 Data: < W              > D8 57 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FAC8E28850, 16 bytes long.
 Data: <P               > 50 04 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FAC8E284E0, 16 bytes long.
 Data: <0               > 30 04 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FAC8E28300, 16 bytes long.
 Data: <                > E0 02 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FAC8E28710, 16 bytes long.
 Data: <                > 10 04 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FAC8E28D50, 16 bytes long.
 Data: <p               > 70 04 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FAC8E27EA0, 16 bytes long.
 Data: <                > 18 C0 CE C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>