Task 38667693
| Name | test_777-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND6019_0 |
| Workunit | 31610293 |
| Created | 25 Oct 2026, 9:01:07 UTC |
| Sent | 25 Oct 2026, 9:01:09 UTC |
| Report deadline | 30 Oct 2026, 9:01:09 UTC |
| Received | 25 Oct 2026, 19:05:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652367 |
| Run time | 1 hours 30 min 20 sec |
| CPU time | 1 hours 22 min 29 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 24,724.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 739.93 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:36:32 (45900): wrapper (7.9.26016): starting
20:36:32 (45900): 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
20:36:37 (45900): Library/usr/bin/tar.exe exited; CPU time 0.031250
20:36:37 (45900): 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\17\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\17\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) : {3835441} normal block at 0x00000178E03CF8D0, 8 bytes long.
Data: < x > 00 00 8A E0 78 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000178E03FAAC0, 1080 bytes long.
Data: < W > CC 57 00 00 CD CD CD CD C4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000178E03D3180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:42:31 (40636): wrapper (7.9.26016): starting
21:42:31 (40636): 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\17\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
22:03:55 (40636): C:/Windows/system32/cmd.exe exited; CPU time 1179.390625
22:03:55 (40636): 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: 29929799 bytes.
Dumping objects ->
{1871} normal block at 0x0000029666C552C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1860} normal block at 0x0000029666C55480, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1849} normal block at 0x0000029666C54FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1838} normal block at 0x0000029666C556B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1827} normal block at 0x0000029666C55410, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1796} normal block at 0x0000029666C55C20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1785} normal block at 0x0000029666C3F040, 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) : {1782} normal block at 0x0000029666C56BA0, 8 bytes long.
Data: < g > 00 00 0F 67 96 02 00 00
{1039} normal block at 0x0000029666C55B70, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x0000029666C56150, 8 bytes long.
Data: < p f > D0 70 C5 66 96 02 00 00
{301} normal block at 0x0000029666C46CC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000029666C56830, 16 bytes long.
Data: < o f > D8 6F C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000029666C55CF0, 16 bytes long.
Data: < o f > B0 6F C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029666C50040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000029666C55F20, 16 bytes long.
Data: < o f > 88 6F C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029666C56060, 16 bytes long.
Data: <`o f > 60 6F C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029666C56A60, 16 bytes long.
Data: <8o f > 38 6F C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029666C567E0, 16 bytes long.
Data: < o f > 10 6F C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029666C55330, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000029666C56790, 16 bytes long.
Data: < f > A8 BC C3 66 96 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029666C50700, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000029666C56970, 16 bytes long.
Data: < f > 80 BC C3 66 96 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029666C564C0, 16 bytes long.
Data: <X f > 58 BC C3 66 96 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029666C56740, 16 bytes long.
Data: <0 f > 30 BC C3 66 96 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029666C569C0, 16 bytes long.
Data: < f > 08 BC C3 66 96 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029666C55F70, 16 bytes long.
Data: < f > E0 BB C3 66 96 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029666C560B0, 16 bytes long.
Data: < f > B8 BB C3 66 96 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029666C50400, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000029666C562E0, 16 bytes long.
Data: < f > 90 BB C3 66 96 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029666C3BB90, 320 bytes long.
Data: < b f f > E0 62 C5 66 96 02 00 00 00 04 C5 66 96 02 00 00
{280} normal block at 0x0000029666C566F0, 16 bytes long.
Data: < n f > F0 6E C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029666C56100, 16 bytes long.
Data: < n f > C8 6E C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029666C4FCE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000029666C55E30, 16 bytes long.
Data: < n f > A0 6E C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029666C4FE60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000029666C56650, 16 bytes long.
Data: < m f > E8 6D C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029666C56C40, 16 bytes long.
Data: < m f > C0 6D C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029666C56330, 16 bytes long.
Data: < m f > 98 6D C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029666C55D40, 16 bytes long.
Data: <pm f > 70 6D C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029666C56420, 16 bytes long.
Data: <Hm f > 48 6D C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029666C56600, 16 bytes long.
Data: < m f > 20 6D C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029666C56290, 16 bytes long.
Data: <`U f > 60 55 C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029666C55560, 40 bytes long.
Data: < b f \ f > 90 62 C5 66 96 02 00 00 20 5C C5 66 96 02 00 00
{266} normal block at 0x0000029666C56920, 16 bytes long.
Data: < m f > 00 6D C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029666C561A0, 16 bytes long.
Data: < l f > D8 6C C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029666C4FDA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000029666C565B0, 16 bytes long.
Data: < l f > B0 6C C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029666C56CB0, 992 bytes long.
Data: < e f f > B0 65 C5 66 96 02 00 00 A0 FD C4 66 96 02 00 00
{98} normal block at 0x0000029666C4FB00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000029666C4E150, 16 bytes long.
Data: < S f > A0 53 C5 66 96 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000029666C553A0, 40 bytes long.
Data: <P f f > 50 E1 C4 66 96 02 00 00 00 FB C4 66 96 02 00 00
{75} normal block at 0x0000029666C4DBB0, 16 bytes long.
Data: < > 80 EA 9A 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000029666C4DC50, 16 bytes long.
Data: <@ > 40 E9 9A 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000029666C4E0B0, 16 bytes long.
Data: < W > F8 57 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000029666C4DAC0, 16 bytes long.
Data: < W > D8 57 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029666C4E650, 16 bytes long.
Data: <P > 50 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029666C4E600, 16 bytes long.
Data: <0 > 30 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029666C4DC00, 16 bytes long.
Data: < > E0 02 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029666C4DD40, 16 bytes long.
Data: < > 10 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029666C4E790, 16 bytes long.
Data: <p > 70 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029666C4E1F0, 16 bytes long.
Data: < > 18 C0 95 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra