Task 38583352
| Name | PFKFB3_A07_A32_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0058_0 |
| Workunit | 31547497 |
| Created | 14 Dec 2025, 2:13:17 UTC |
| Sent | 14 Dec 2025, 2:13:23 UTC |
| Report deadline | 19 Dec 2025, 2:13:23 UTC |
| Received | 14 Dec 2025, 10:14:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644950 |
| Run time | 7 hours 38 min 23 sec |
| CPU time | 7 hours 38 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,308.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 772.97 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:21:01 (30084): wrapper (7.9.26016): starting
20:21:01 (30084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A32_0.pdb
QB_A07_A32_0.xml
QB_A07_A32_equil.pdb
QB_A07_A32.inpcrd
QB_A07_A32_input.yaml
QB_A07_A32_mdlambda.pdb
QB_A07_A32_min.pdb
QB_A07_A32_npt.pdb
QB_A07_A32.pdb
QB_A07_A32.prmtop
QB_A07_A32_sys.xml
QB_A07_A32_therm.pdb
run.bat
run.sh
20:21:21 (30084): Library/usr/bin/tar.exe exited; CPU time 0.171875
20:21:21 (30084): 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) : {3835126} normal block at 0x000001E9DC98D860, 8 bytes long.
Data: < P > 00 00 50 DE E9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001E9DC97DA20, 1080 bytes long.
Data: < > B0 8A 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E9DC9819E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:45:41 (31268): wrapper (7.9.26016): starting
20:45:41 (31268): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x0000023D4A9F69E0, 8 bytes long.
Data: < J= > 00 00 E6 4A 3D 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000023D4A9F7280, 1080 bytes long.
Data: <l > 6C 07 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
21:59:16 (30992): wrapper (7.9.26016): starting
21:59:16 (30992): 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: Exiting with failure status due to previous errors
04:11:28 (30992): C:/Windows/system32/cmd.exe exited; CPU time 22140.531250
04:11:28 (30992): 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: 430418034 bytes.
Dumping objects ->
{1556} normal block at 0x0000024B72D21EA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1545} normal block at 0x0000024B72D21960, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000024B72D21C00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1523} normal block at 0x0000024B72D21CE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x0000024B72D21C70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1481} normal block at 0x0000024B72D0F5F0, 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) : {1468} normal block at 0x0000024B72D267A0, 8 bytes long.
Data: < tK > 00 00 81 74 4B 02 00 00
{309} normal block at 0x0000024B72D26D90, 8 bytes long.
Data: <pr rK > 70 72 D2 72 4B 02 00 00
{300} normal block at 0x0000024B72D12290, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000024B72D26CA0, 16 bytes long.
Data: <xq rK > 78 71 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000024B72D261B0, 16 bytes long.
Data: <Pq rK > 50 71 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000024B72D1FFB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000024B72D26610, 16 bytes long.
Data: <(q rK > 28 71 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024B72D265C0, 16 bytes long.
Data: < q rK > 00 71 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024B72D26480, 16 bytes long.
Data: < p rK > D8 70 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024B72D26B60, 16 bytes long.
Data: < p rK > B0 70 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024B72D21AB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000024B72D26430, 16 bytes long.
Data: < rK > 88 0A D1 72 4B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024B72D1FD70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000024B72D260C0, 16 bytes long.
Data: <` rK > 60 0A D1 72 4B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024B72D269D0, 16 bytes long.
Data: <8 rK > 38 0A D1 72 4B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024B72D262F0, 16 bytes long.
Data: < rK > 10 0A D1 72 4B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024B72D268E0, 16 bytes long.
Data: < rK > E8 09 D1 72 4B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024B72D26520, 16 bytes long.
Data: < rK > C0 09 D1 72 4B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024B72D26CF0, 16 bytes long.
Data: < rK > 98 09 D1 72 4B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024B72D20610, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000024B72D25EE0, 16 bytes long.
Data: <p rK > 70 09 D1 72 4B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024B72D10970, 320 bytes long.
Data: < ^ rK rK > E0 5E D2 72 4B 02 00 00 10 06 D2 72 4B 02 00 00
{279} normal block at 0x0000024B72D25F30, 16 bytes long.
Data: < p rK > 90 70 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024B72D26250, 16 bytes long.
Data: <hp rK > 68 70 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024B72D1F7D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000024B72D26D40, 16 bytes long.
Data: <@p rK > 40 70 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024B72D1FB30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000024B72D26980, 16 bytes long.
Data: < o rK > 88 6F D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024B72D26750, 16 bytes long.
Data: <`o rK > 60 6F D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024B72D263E0, 16 bytes long.
Data: <8o rK > 38 6F D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024B72D26570, 16 bytes long.
Data: < o rK > 10 6F D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024B72D26070, 16 bytes long.
Data: < n rK > E8 6E D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024B72D26B10, 16 bytes long.
Data: < n rK > C0 6E D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024B72D26840, 16 bytes long.
Data: < rK > D0 19 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024B72D219D0, 40 bytes long.
Data: <@h rK rK > 40 68 D2 72 4B 02 00 00 F0 F5 D0 72 4B 02 00 00
{265} normal block at 0x0000024B72D264D0, 16 bytes long.
Data: < n rK > A0 6E D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024B72D26AC0, 16 bytes long.
Data: <xn rK > 78 6E D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024B72D1FD10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000024B72D26700, 16 bytes long.
Data: <Pn rK > 50 6E D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024B72D26E50, 992 bytes long.
Data: < g rK rK > 00 67 D2 72 4B 02 00 00 10 FD D1 72 4B 02 00 00
{97} normal block at 0x0000024B72D1FEF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000024B72D1E0C0, 16 bytes long.
Data: < rK > F0 18 D2 72 4B 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000024B72D218F0, 40 bytes long.
Data: < rK rK > C0 E0 D1 72 4B 02 00 00 F0 FE D1 72 4B 02 00 00
{74} normal block at 0x0000024B72D1E250, 16 bytes long.
Data: < 9 > 80 EA 97 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000024B72D1E070, 16 bytes long.
Data: <@ 9 > 40 E9 97 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000024B72D1D800, 16 bytes long.
Data: < W 9 > F8 57 94 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000024B72D1DF30, 16 bytes long.
Data: < W 9 > D8 57 94 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024B72D1DCB0, 16 bytes long.
Data: <P 9 > 50 04 94 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024B72D1E020, 16 bytes long.
Data: <0 9 > 30 04 94 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024B72D1DFD0, 16 bytes long.
Data: < 9 > E0 02 94 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024B72D1DD00, 16 bytes long.
Data: < 9 > 10 04 94 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024B72D1DF80, 16 bytes long.
Data: <p 9 > 70 04 94 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024B72D1E430, 16 bytes long.
Data: < 9 > 18 C0 92 39 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra