Task 38678698
| Name | test_656-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND4589_0 |
| Workunit | 31620506 |
| Created | 26 Oct 2026, 18:13:52 UTC |
| Sent | 26 Oct 2026, 18:13:54 UTC |
| Report deadline | 31 Oct 2026, 18:13:54 UTC |
| Received | 26 Oct 2026, 18:54:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 592657 |
| Run time | 28 min 5 sec |
| CPU time | 25 min 24 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 | 718.93 MB |
| Peak swap size | 10.00 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:23:30 (47976): wrapper (7.9.26016): starting
14:23:30 (47976): 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
14:23:31 (47976): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:23:31 (47976): 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\20\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\20\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) : {3835165} normal block at 0x0000023A5CECCD40, 8 bytes long.
Data: < \: > 00 00 E6 5C 3A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833994} normal block at 0x0000023A5EC3A640, 1080 bytes long.
Data: < > 1C 91 00 00 CD CD CD CD D8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x0000023A5CEC8620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:50:21 (7804): wrapper (7.9.26016): starting
14:50:21 (7804): 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\20\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
14:53:56 (7804): C:/Windows/system32/cmd.exe exited; CPU time 180.406250
14:53:56 (7804): 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: 6189841 bytes.
Dumping objects ->
{1581} normal block at 0x000001C8F414FE10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1570} normal block at 0x000001C8F414FB00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x000001C8F414FC50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1548} normal block at 0x000001C8F414FBE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001C8F414FF60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1506} normal block at 0x000001C8F4141220, 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) : {1493} normal block at 0x000001C8F4157B40, 8 bytes long.
Data: < > 00 00 0D F4 C8 01 00 00
{323} normal block at 0x000001C8F4157960, 8 bytes long.
Data: < i > A0 69 15 F4 C8 01 00 00
{314} normal block at 0x000001C8F41491B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{313} normal block at 0x000001C8F41570A0, 16 bytes long.
Data: < > E8 82 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001C8F4157AF0, 16 bytes long.
Data: < > C0 82 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001C8F414EAA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{310} normal block at 0x000001C8F4157A50, 16 bytes long.
Data: < > 98 82 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001C8F4157C80, 16 bytes long.
Data: <p > 70 82 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001C8F4157DC0, 16 bytes long.
Data: <H > 48 82 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001C8F4157690, 16 bytes long.
Data: < > 20 82 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001C8F414F940, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{305} normal block at 0x000001C8F41579B0, 16 bytes long.
Data: < > 98 D9 13 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001C8F414F6A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{303} normal block at 0x000001C8F4157910, 16 bytes long.
Data: <p > 70 D9 13 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C8F4157640, 16 bytes long.
Data: <H > 48 D9 13 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C8F4157140, 16 bytes long.
Data: < > 20 D9 13 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C8F41575F0, 16 bytes long.
Data: < > F8 D8 13 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C8F41575A0, 16 bytes long.
Data: < > D0 D8 13 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C8F41577D0, 16 bytes long.
Data: < > A8 D8 13 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C8F414F2E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{295} normal block at 0x000001C8F4157550, 16 bytes long.
Data: < > 80 D8 13 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C8F413D880, 320 bytes long.
Data: <Pu > 50 75 15 F4 C8 01 00 00 E0 F2 14 F4 C8 01 00 00
{293} normal block at 0x000001C8F4157730, 16 bytes long.
Data: < > 00 82 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C8F4157050, 16 bytes long.
Data: < > D8 81 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C8F414ECE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{290} normal block at 0x000001C8F4157500, 16 bytes long.
Data: < > B0 81 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C8F414F580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{288} normal block at 0x000001C8F4157AA0, 16 bytes long.
Data: < > F8 80 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C8F4157000, 16 bytes long.
Data: < > D0 80 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C8F4157460, 16 bytes long.
Data: < > A8 80 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C8F4157EB0, 16 bytes long.
Data: < > 80 80 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C8F4157870, 16 bytes long.
Data: <X > 58 80 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C8F41570F0, 16 bytes long.
Data: <0 > 30 80 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C8F4157410, 16 bytes long.
Data: <0 > 30 FD 14 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C8F414FD30, 40 bytes long.
Data: < t > 10 74 15 F4 C8 01 00 00 20 12 14 F4 C8 01 00 00
{279} normal block at 0x000001C8F41574B0, 16 bytes long.
Data: < > 10 80 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C8F41578C0, 16 bytes long.
Data: < > E8 7F 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C8F414F640, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{276} normal block at 0x000001C8F4157D20, 16 bytes long.
Data: < > C0 7F 15 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C8F4157FC0, 992 bytes long.
Data: < } @ > 20 7D 15 F4 C8 01 00 00 40 F6 14 F4 C8 01 00 00
{111} normal block at 0x000001C8F414EFE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{110} normal block at 0x000001C8F414CE00, 16 bytes long.
Data: < > A0 FD 14 F4 C8 01 00 00 00 00 00 00 00 00 00 00
{109} normal block at 0x000001C8F414FDA0, 40 bytes long.
Data: < > 00 CE 14 F4 C8 01 00 00 E0 EF 14 F4 C8 01 00 00
{88} normal block at 0x000001C8F414C950, 16 bytes long.
Data: < r" > 80 EA 72 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001C8F414D3F0, 16 bytes long.
Data: <@ r" > 40 E9 72 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001C8F414D300, 16 bytes long.
Data: < Wo" > F8 57 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001C8F414CC70, 16 bytes long.
Data: < Wo" > D8 57 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001C8F414D530, 16 bytes long.
Data: <P o" > 50 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001C8F414D350, 16 bytes long.
Data: <0 o" > 30 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001C8F414CEA0, 16 bytes long.
Data: < o" > E0 02 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001C8F414D1C0, 16 bytes long.
Data: < o" > 10 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001C8F414C9A0, 16 bytes long.
Data: <p o" > 70 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001C8F414CC20, 16 bytes long.
Data: < m" > 18 C0 6D 22 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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