Task 38699117
| Name | test_488-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND2406_0 |
| Workunit | 31639553 |
| Created | 3 Nov 2026, 15:09:21 UTC |
| Sent | 3 Nov 2026, 15:09:26 UTC |
| Report deadline | 8 Nov 2026, 15:09:26 UTC |
| Received | 4 Nov 2026, 7:11:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649767 |
| Run time | 3 hours 36 min 58 sec |
| CPU time | 3 hours 27 min 57 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 1,130.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 630.03 MB |
| Peak swap size | 2.17 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:31:04 (14812): wrapper (7.9.26016): starting
09:31:04 (14812): 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
09:31:28 (14812): Library/usr/bin/tar.exe exited; CPU time 0.125000
09:31:28 (14812): 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) : {3835152} normal block at 0x0000027E51DF6290, 8 bytes long.
Data: < Q~ > 00 00 D3 51 7E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000027E538F12E0, 1080 bytes long.
Data: < > 84 15 00 00 CD CD CD CD 20 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000027E51E00160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:00:00 (15928): wrapper (7.9.26016): starting
22:00:00 (15928): 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
01:10:26 (15928): C:/Windows/system32/cmd.exe exited; CPU time 11042.046875
01:10:26 (15928): 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: 165000536 bytes.
Dumping objects ->
{1591} normal block at 0x00000254BD3EB160, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x00000254BD3EAB40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1569} normal block at 0x00000254BD3EAAD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1558} normal block at 0x00000254BD3EB0F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x00000254BD3EAE50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1516} normal block at 0x00000254BD3D64C0, 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) : {1503} normal block at 0x00000254BD3F1F10, 8 bytes long.
Data: < T > 00 00 C7 BE 54 02 00 00
{300} normal block at 0x00000254BD3F12E0, 8 bytes long.
Data: < 9? T > 90 39 3F BD 54 02 00 00
{291} normal block at 0x00000254BD3F10A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000254BD3F1240, 16 bytes long.
Data: < 8? T > 98 38 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000254BD3F1D30, 16 bytes long.
Data: <p8? T > 70 38 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000254BD3ECBC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000254BD3F1790, 16 bytes long.
Data: <H8? T > 48 38 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000254BD3F1970, 16 bytes long.
Data: < 8? T > 20 38 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000254BD3F1740, 16 bytes long.
Data: < 7? T > F8 37 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000254BD3F16F0, 16 bytes long.
Data: < 7? T > D0 37 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000254BD3EAC90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000254BD3F1650, 16 bytes long.
Data: <8 ? T > 38 10 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000254BD3ECE60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000254BD3F1BA0, 16 bytes long.
Data: < ? T > 10 10 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000254BD3F11F0, 16 bytes long.
Data: < ? T > E8 0F 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000254BD3F1600, 16 bytes long.
Data: < ? T > C0 0F 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000254BD3F1C90, 16 bytes long.
Data: < ? T > 98 0F 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000254BD3F1FB0, 16 bytes long.
Data: <p ? T > 70 0F 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000254BD3F1330, 16 bytes long.
Data: <H ? T > 48 0F 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000254BD3ECC80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000254BD3F1D80, 16 bytes long.
Data: < ? T > 20 0F 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000254BD3F0F20, 320 bytes long.
Data: < ? T > T > 80 1D 3F BD 54 02 00 00 80 CC 3E BD 54 02 00 00
{270} normal block at 0x00000254BD3F1EC0, 16 bytes long.
Data: < 7? T > B0 37 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000254BD3F1A10, 16 bytes long.
Data: < 7? T > 88 37 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000254BD3EC9E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000254BD3F2000, 16 bytes long.
Data: <`7? T > 60 37 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000254BD3EC800, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000254BD3F1830, 16 bytes long.
Data: < 6? T > A8 36 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000254BD3F20F0, 16 bytes long.
Data: < 6? T > 80 36 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000254BD3F1C40, 16 bytes long.
Data: <X6? T > 58 36 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000254BD3F1510, 16 bytes long.
Data: <06? T > 30 36 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000254BD3F14C0, 16 bytes long.
Data: < 6? T > 08 36 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000254BD3F1A60, 16 bytes long.
Data: < 5? T > E0 35 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000254BD3F1B50, 16 bytes long.
Data: <p > T > 70 AD 3E BD 54 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000254BD3EAD70, 40 bytes long.
Data: <P ? T d= T > 50 1B 3F BD 54 02 00 00 C0 64 3D BD 54 02 00 00
{256} normal block at 0x00000254BD3F1E70, 16 bytes long.
Data: < 5? T > C0 35 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000254BD3F1BF0, 16 bytes long.
Data: < 5? T > 98 35 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000254BD3EC920, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000254BD3F1CE0, 16 bytes long.
Data: <p5? T > 70 35 3F BD 54 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000254BD3F3570, 992 bytes long.
Data: < ? T > T > E0 1C 3F BD 54 02 00 00 20 C9 3E BD 54 02 00 00
{88} normal block at 0x00000254BD3ECDA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000254BD3E6C90, 16 bytes long.
Data: < > T > E0 AD 3E BD 54 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000254BD3EADE0, 40 bytes long.
Data: < l> T > T > 90 6C 3E BD 54 02 00 00 A0 CD 3E BD 54 02 00 00
{65} normal block at 0x00000254BD3E6B50, 16 bytes long.
Data: < > > 80 EA 12 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000254BD3E6A10, 16 bytes long.
Data: <@ > > 40 E9 12 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000254BD3E6B00, 16 bytes long.
Data: < W > > F8 57 0F 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000254BD3E6100, 16 bytes long.
Data: < W > > D8 57 0F 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000254BD3E69C0, 16 bytes long.
Data: <P > > 50 04 0F 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000254BD3E5F20, 16 bytes long.
Data: <0 > > 30 04 0F 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000254BD3E68D0, 16 bytes long.
Data: < > > E0 02 0F 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000254BD3E6880, 16 bytes long.
Data: < > > 10 04 0F 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000254BD3E6970, 16 bytes long.
Data: <p > > 70 04 0F 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000254BD3E66F0, 16 bytes long.
Data: < > > 18 C0 0D 3E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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