Task 38584672
| Name | PFKFB3_A06_A19_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND5598_0 |
| Workunit | 31548213 |
| Created | 17 Dec 2025, 20:41:33 UTC |
| Sent | 17 Dec 2025, 20:41:38 UTC |
| Report deadline | 22 Dec 2025, 20:41:38 UTC |
| Received | 18 Dec 2025, 9:39:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638488 |
| Run time | 11 hours 31 min 33 sec |
| CPU time | 11 hours 31 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,745.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 775.21 MB |
| Peak swap size | 6.99 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:50:20 (35280): wrapper (7.9.26016): starting
15:50:20 (35280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A19_0.pdb
QB_A06_A19_0.xml
QB_A06_A19_equil.pdb
QB_A06_A19.inpcrd
QB_A06_A19_input.yaml
QB_A06_A19_mdlambda.pdb
QB_A06_A19_min.pdb
QB_A06_A19_npt.pdb
QB_A06_A19.pdb
QB_A06_A19.prmtop
QB_A06_A19_sys.xml
QB_A06_A19_therm.pdb
run.bat
run.sh
15:50:22 (35280): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:50:22 (35280): 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\0\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\0\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) : {3835317} normal block at 0x000001B46D48E600, 8 bytes long.
Data: < Fm > 00 00 46 6D B4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001B46EFFB6B0, 1080 bytes long.
Data: < > 84 90 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B46D481430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:17:54 (50312): wrapper (7.9.26016): starting
19:17:54 (50312): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1659} normal block at 0x000002B799C86920, 8 bytes long.
Data: < > 00 00 13 9A B7 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002B799C87210, 1080 bytes long.
Data: <$ > 24 9D 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
Object dump complete.
20:21:49 (52324): wrapper (7.9.26016): starting
20:21:49 (52324): 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\0\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
04:38:56 (52324): C:/Windows/system32/cmd.exe exited; CPU time 30003.953125
04:38:56 (52324): 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: 616970514 bytes.
Dumping objects ->
{1747} normal block at 0x0000026C4DD95220, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x0000026C4DD955A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1725} normal block at 0x0000026C4DD954C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1714} normal block at 0x0000026C4DD95450, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1703} normal block at 0x0000026C4DD95760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1672} normal block at 0x0000026C4DD800A0, 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) : {1659} normal block at 0x0000026C4DD96240, 8 bytes long.
Data: < Nl > 00 00 15 4E 6C 02 00 00
{309} normal block at 0x0000026C4DD96600, 8 bytes long.
Data: < r Ml > 10 72 D9 4D 6C 02 00 00
{300} normal block at 0x0000026C4DD827E0, 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 0x0000026C4DD966F0, 16 bytes long.
Data: < q Ml > 18 71 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026C4DD966A0, 16 bytes long.
Data: < p Ml > F0 70 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026C4DD90020, 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 0x0000026C4DD95ED0, 16 bytes long.
Data: < p Ml > C8 70 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026C4DD96650, 16 bytes long.
Data: < p Ml > A0 70 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026C4DD96AB0, 16 bytes long.
Data: <xp Ml > 78 70 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026C4DD96970, 16 bytes long.
Data: <Pp Ml > 50 70 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026C4DD95530, 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 0x0000026C4DD96420, 16 bytes long.
Data: < Ml > F8 1B D8 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026C4DD90380, 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 0x0000026C4DD96BF0, 16 bytes long.
Data: < Ml > D0 1B D8 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026C4DD964C0, 16 bytes long.
Data: < Ml > A8 1B D8 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026C4DD96470, 16 bytes long.
Data: < Ml > 80 1B D8 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026C4DD96830, 16 bytes long.
Data: <X Ml > 58 1B D8 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026C4DD96510, 16 bytes long.
Data: <0 Ml > 30 1B D8 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026C4DD96790, 16 bytes long.
Data: < Ml > 08 1B D8 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026C4DD90800, 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 0x0000026C4DD96010, 16 bytes long.
Data: < Ml > E0 1A D8 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026C4DD81AE0, 320 bytes long.
Data: < ` Ml Ml > 10 60 D9 4D 6C 02 00 00 00 08 D9 4D 6C 02 00 00
{279} normal block at 0x0000026C4DD95E30, 16 bytes long.
Data: <0p Ml > 30 70 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026C4DD965B0, 16 bytes long.
Data: < p Ml > 08 70 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026C4DD90560, 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 0x0000026C4DD963D0, 16 bytes long.
Data: < o Ml > E0 6F D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026C4DD90260, 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 0x0000026C4DD967E0, 16 bytes long.
Data: <(o Ml > 28 6F D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026C4DD96BA0, 16 bytes long.
Data: < o Ml > 00 6F D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026C4DD96380, 16 bytes long.
Data: < n Ml > D8 6E D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026C4DD96560, 16 bytes long.
Data: < n Ml > B0 6E D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026C4DD968D0, 16 bytes long.
Data: < n Ml > 88 6E D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026C4DD96330, 16 bytes long.
Data: <`n Ml > 60 6E D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026C4DD96880, 16 bytes long.
Data: < S Ml > E0 53 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026C4DD953E0, 40 bytes long.
Data: < h Ml Ml > 80 68 D9 4D 6C 02 00 00 A0 00 D8 4D 6C 02 00 00
{265} normal block at 0x0000026C4DD96100, 16 bytes long.
Data: <@n Ml > 40 6E D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026C4DD961F0, 16 bytes long.
Data: < n Ml > 18 6E D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026C4DD8FE40, 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 0x0000026C4DD96CE0, 16 bytes long.
Data: < m Ml > F0 6D D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026C4DD96DF0, 992 bytes long.
Data: < l Ml @ Ml > E0 6C D9 4D 6C 02 00 00 40 FE D8 4D 6C 02 00 00
{97} normal block at 0x0000026C4DD8FA20, 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 0x0000026C4DD8E1C0, 16 bytes long.
Data: < W Ml > D0 57 D9 4D 6C 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000026C4DD957D0, 40 bytes long.
Data: < Ml Ml > C0 E1 D8 4D 6C 02 00 00 20 FA D8 4D 6C 02 00 00
{74} normal block at 0x0000026C4DD8E350, 16 bytes long.
Data: < > > 80 EA 16 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026C4DD8DBD0, 16 bytes long.
Data: <@ > > 40 E9 16 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026C4DD8E120, 16 bytes long.
Data: < W > > F8 57 13 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026C4DD8DDB0, 16 bytes long.
Data: < W > > D8 57 13 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026C4DD8DA40, 16 bytes long.
Data: <P > > 50 04 13 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026C4DD8E030, 16 bytes long.
Data: <0 > > 30 04 13 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026C4DD8E4E0, 16 bytes long.
Data: < > > E0 02 13 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026C4DD8D860, 16 bytes long.
Data: < > > 10 04 13 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026C4DD8DD10, 16 bytes long.
Data: <p > > 70 04 13 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026C4DD8DC70, 16 bytes long.
Data: < > > 18 C0 11 3E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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