Task 38583262
| Name | PFKFB3_A23_A04_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND9749_0 |
| Workunit | 31547425 |
| Created | 14 Dec 2025, 0:00:53 UTC |
| Sent | 14 Dec 2025, 0:00:58 UTC |
| Report deadline | 19 Dec 2025, 0:00:58 UTC |
| Received | 17 Dec 2025, 20:12:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593978 |
| Run time | 8 hours 48 min 19 sec |
| CPU time | 8 hours 48 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,494.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 783.30 MB |
| Peak swap size | 13.04 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:44:37 (26048): wrapper (7.9.26016): starting
07:44:37 (26048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A04_0.pdb
QB_A23_A04_0.xml
QB_A23_A04_equil.pdb
QB_A23_A04.inpcrd
QB_A23_A04_input.yaml
QB_A23_A04_mdlambda.pdb
QB_A23_A04_min.pdb
QB_A23_A04_npt.pdb
QB_A23_A04.pdb
QB_A23_A04.prmtop
QB_A23_A04_sys.xml
QB_A23_A04_therm.pdb
run.bat
run.sh
07:44:39 (26048): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:44:39 (26048): 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\35\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\35\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) : {3835219} normal block at 0x0000020BB3E57B10, 8 bytes long.
Data: < > 00 00 DF B3 0B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000020BB5B232B0, 1080 bytes long.
Data: < D t > D0 44 00 00 CD CD CD CD 74 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020BB3E63180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:45:22 (1580): wrapper (7.9.26016): starting
08:45:22 (1580): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x000001E955B474C0, 8 bytes long.
Data: < W > 00 00 95 57 E9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001E9578C42B0, 1080 bytes long.
Data: <<K ( > 3C 4B 00 00 CD CD CD CD 28 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E955B53210, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:58:09 (21184): wrapper (7.9.26016): starting
16:58:09 (21184): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000027F98B96520, 8 bytes long.
Data: < ] > 00 00 5D 9A 7F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000027F9A935AC0, 1080 bytes long.
Data: <TL > 54 4C 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027F98BA1110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:31:55 (26472): wrapper (7.9.26016): starting
17:31:55 (26472): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x000001475B726FC0, 8 bytes long.
Data: < "]G > 00 00 22 5D 47 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001475D4C5AC0, 1080 bytes long.
Data: < k > D0 6B 00 00 CD CD CD CD 20 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001475B731110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:12:44 (17204): wrapper (7.9.26016): starting
18:12:44 (17204): 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\35\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
18:17:22 (17204): C:/Windows/system32/cmd.exe exited; CPU time 133.578125
18:17:22 (17204): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 3165684 bytes.
Dumping objects ->
{3849991} normal block at 0x0000017515321170, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849980} normal block at 0x0000017515320DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849969} normal block at 0x00000175153212C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849958} normal block at 0x0000017515320E60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849947} normal block at 0x0000017515321560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849916} normal block at 0x00000175153CBB20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849905} normal block at 0x0000017515426A60, 85 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) : {3849902} normal block at 0x00000175138A6DA0, 8 bytes long.
Data: < ‡ u > 00 00 87 13 75 01 00 00
{3849252} normal block at 0x0000017515427000, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848636} normal block at 0x00000175138A6BC0, 8 bytes long.
Data: < B u > 20 81 42 15 75 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000175138B1500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017513896300, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000175138B2A90, 16 bytes long.
Data: <è8‹ u > E8 38 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000175138B3210, 16 bytes long.
Data: <À8‹ u > C0 38 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000175138ADDF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000175138B2EF0, 16 bytes long.
Data: < 8‹ u > 98 38 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000175138B2720, 16 bytes long.
Data: <p8‹ u > 70 38 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000175138B2E00, 16 bytes long.
Data: <H8‹ u > 48 38 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000175138B2C70, 16 bytes long.
Data: < 8‹ u > 20 38 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000175138ACC90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000175138B3350, 16 bytes long.
Data: < ÆŠ u > 08 C6 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000175138AD550, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000175138B2680, 16 bytes long.
Data: <àÅŠ u > E0 C5 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000175138B3170, 16 bytes long.
Data: <¸ÅŠ u > B8 C5 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000175138B29F0, 16 bytes long.
Data: < ÅŠ u > 90 C5 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000175138B2A40, 16 bytes long.
Data: <hÅŠ u > 68 C5 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000175138B3300, 16 bytes long.
Data: <@ÅŠ u > 40 C5 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000175138B3120, 16 bytes long.
Data: < ÅŠ u > 18 C5 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000175138ADAF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000175138B2C20, 16 bytes long.
Data: <ðÄŠ u > F0 C4 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000175138AC4F0, 320 bytes long.
Data: < ,‹ u ðÚŠ u > 20 2C 8B 13 75 01 00 00 F0 DA 8A 13 75 01 00 00
{272} normal block at 0x00000175138B2630, 16 bytes long.
Data: < 8‹ u > 00 38 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000175138B25E0, 16 bytes long.
Data: <Ø7‹ u > D8 37 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000175138AD130, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000175138B2F90, 16 bytes long.
Data: <°7‹ u > B0 37 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000175138AD430, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000175138B2E50, 16 bytes long.
Data: <ø6‹ u > F8 36 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000175138B32B0, 16 bytes long.
Data: <Ð6‹ u > D0 36 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000175138B29A0, 16 bytes long.
Data: <¨6‹ u > A8 36 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000175138B2F40, 16 bytes long.
Data: < 6‹ u > 80 36 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000175138B2D10, 16 bytes long.
Data: <X6‹ u > 58 36 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000175138B2EA0, 16 bytes long.
Data: <06‹ u > 30 36 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000175138B2DB0, 16 bytes long.
Data: <pÍŠ u > 70 CD 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000175138ACD70, 40 bytes long.
Data: <°-‹ u »< u > B0 2D 8B 13 75 01 00 00 20 BB 3C 15 75 01 00 00
{258} normal block at 0x00000175138B2950, 16 bytes long.
Data: < 6‹ u > 10 36 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000175138B2540, 16 bytes long.
Data: <è5‹ u > E8 35 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000175138AD0D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000175138B3260, 16 bytes long.
Data: <À5‹ u > C0 35 8B 13 75 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000175138B35C0, 992 bytes long.
Data: <`2‹ u ÐЊ u > 60 32 8B 13 75 01 00 00 D0 D0 8A 13 75 01 00 00
{90} normal block at 0x00000175138AD490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000175138A6E40, 16 bytes long.
Data: <°ËŠ u > B0 CB 8A 13 75 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000175138ACBB0, 40 bytes long.
Data: <@nŠ u ÔŠ u > 40 6E 8A 13 75 01 00 00 90 D4 8A 13 75 01 00 00
{67} normal block at 0x00000175138A6D50, 16 bytes long.
Data: < êxÄö > 80 EA 78 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000175138A6CB0, 16 bytes long.
Data: <@éxÄö > 40 E9 78 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000175138A6C60, 16 bytes long.
Data: <øWuÄö > F8 57 75 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000175138A6710, 16 bytes long.
Data: <ØWuÄö > D8 57 75 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000175138A7390, 16 bytes long.
Data: <P uÄö > 50 04 75 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000175138A6990, 16 bytes long.
Data: <0 uÄö > 30 04 75 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000175138A7160, 16 bytes long.
Data: <à uÄö > E0 02 75 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000175138A72F0, 16 bytes long.
Data: < uÄö > 10 04 75 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000175138A6490, 16 bytes long.
Data: <p uÄö > 70 04 75 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000175138A6A80, 16 bytes long.
Data: < ÀsÄö > 18 C0 73 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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