Task 38680017
| Name | test_375-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND8953_0 |
| Workunit | 31621763 |
| Created | 26 Oct 2026, 22:31:47 UTC |
| Sent | 26 Oct 2026, 22:31:54 UTC |
| Report deadline | 31 Oct 2026, 22:31:54 UTC |
| Received | 27 Oct 2026, 0:44:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561610 |
| Run time | 40 min 4 sec |
| CPU time | 37 min 53 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 | 687.83 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:21:53 (276028): wrapper (7.9.26016): starting
19:21:53 (276028): 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
19:21:54 (276028): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:21:54 (276028): 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\1\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\1\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) : {3835124} normal block at 0x0000020582E5E3A0, 8 bytes long.
Data: < > 00 00 87 84 05 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000020582E65910, 1080 bytes long.
Data: < > 88 C3 04 00 CD CD CD CD EC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020582E62240, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:14:11 (310876): wrapper (7.9.26016): starting
20:14:11 (310876): 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\1\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
20:43:57 (310876): C:/Windows/system32/cmd.exe exited; CPU time 1734.968750
20:43:57 (310876): 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: 37611078 bytes.
Dumping objects ->
{1555} normal block at 0x000001CE744643D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x000001CE74464980, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x000001CE744646E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x000001CE74464910, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x000001CE74464670, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x000001CE744597D0, 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) : {1467} normal block at 0x000001CE74466190, 8 bytes long.
Data: < ?t > 00 00 3F 74 CE 01 00 00
{308} normal block at 0x000001CE74465FB0, 8 bytes long.
Data: < sFt > 90 73 46 74 CE 01 00 00
{299} normal block at 0x000001CE74456990, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001CE74466E60, 16 bytes long.
Data: < rFt > 98 72 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CE74466E10, 16 bytes long.
Data: <prFt > 70 72 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CE744601B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001CE744667D0, 16 bytes long.
Data: <HrFt > 48 72 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CE74466730, 16 bytes long.
Data: < rFt > 20 72 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CE74466050, 16 bytes long.
Data: < qFt > F8 71 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CE74466DC0, 16 bytes long.
Data: < qFt > D0 71 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CE74464A60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001CE74466EB0, 16 bytes long.
Data: <X Dt > 58 BB 44 74 CE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CE7445FAF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001CE74466410, 16 bytes long.
Data: <0 Dt > 30 BB 44 74 CE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CE744666E0, 16 bytes long.
Data: < Dt > 08 BB 44 74 CE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CE74466D70, 16 bytes long.
Data: < Dt > E0 BA 44 74 CE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CE74466BE0, 16 bytes long.
Data: < Dt > B8 BA 44 74 CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CE744665F0, 16 bytes long.
Data: < Dt > 90 BA 44 74 CE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CE74466780, 16 bytes long.
Data: <h Dt > 68 BA 44 74 CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CE744605D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001CE74466B40, 16 bytes long.
Data: <@ Dt > 40 BA 44 74 CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CE7444BA40, 320 bytes long.
Data: <@kFt Ft > 40 6B 46 74 CE 01 00 00 D0 05 46 74 CE 01 00 00
{278} normal block at 0x000001CE74466550, 16 bytes long.
Data: < qFt > B0 71 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CE744668C0, 16 bytes long.
Data: < qFt > 88 71 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CE744603F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001CE74466CD0, 16 bytes long.
Data: <`qFt > 60 71 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CE7445FA90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001CE744665A0, 16 bytes long.
Data: < pFt > A8 70 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CE74466820, 16 bytes long.
Data: < pFt > 80 70 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CE74466C80, 16 bytes long.
Data: <XpFt > 58 70 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CE74466AF0, 16 bytes long.
Data: <0pFt > 30 70 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CE744669B0, 16 bytes long.
Data: < pFt > 08 70 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CE74466640, 16 bytes long.
Data: < oFt > E0 6F 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CE74466690, 16 bytes long.
Data: < EFt > 20 45 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CE74464520, 40 bytes long.
Data: < fFt Et > 90 66 46 74 CE 01 00 00 D0 97 45 74 CE 01 00 00
{264} normal block at 0x000001CE74466F00, 16 bytes long.
Data: < oFt > C0 6F 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CE74466C30, 16 bytes long.
Data: < oFt > 98 6F 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CE74460150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001CE74466140, 16 bytes long.
Data: <poFt > 70 6F 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CE74466F70, 992 bytes long.
Data: <@aFt P Ft > 40 61 46 74 CE 01 00 00 50 01 46 74 CE 01 00 00
{96} normal block at 0x000001CE744606F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001CE7445DF70, 16 bytes long.
Data: < FFt > 00 46 46 74 CE 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001CE74464600, 40 bytes long.
Data: <p Et Ft > 70 DF 45 74 CE 01 00 00 F0 06 46 74 CE 01 00 00
{73} normal block at 0x000001CE7445DCA0, 16 bytes long.
Data: < Jg > 80 EA 4A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CE7445E7E0, 16 bytes long.
Data: <@ Jg > 40 E9 4A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CE7445E150, 16 bytes long.
Data: < WGg > F8 57 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CE7445DDE0, 16 bytes long.
Data: < WGg > D8 57 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CE7445DA70, 16 bytes long.
Data: <P Gg > 50 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CE7445DED0, 16 bytes long.
Data: <0 Gg > 30 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CE7445DD40, 16 bytes long.
Data: < Gg > E0 02 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CE7445E240, 16 bytes long.
Data: < Gg > 10 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CE7445E790, 16 bytes long.
Data: <p Gg > 70 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CE7445DB60, 16 bytes long.
Data: < Eg > 18 C0 45 67 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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