Task 38584673
| Name | PFKFB3_A30_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6618_0 |
| Workunit | 31548214 |
| Created | 17 Dec 2025, 20:42:08 UTC |
| Sent | 17 Dec 2025, 20:42:14 UTC |
| Report deadline | 22 Dec 2025, 20:42:14 UTC |
| Received | 18 Dec 2025, 5:06:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641545 |
| Run time | 6 hours 18 min 29 sec |
| CPU time | 6 hours 18 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,567.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.00 MB |
| Peak swap size | 5.53 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:01:01 (11304): wrapper (7.9.26016): starting
21:01:01 (11304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A36_0.pdb
QB_A30_A36_0.xml
QB_A30_A36_equil.pdb
QB_A30_A36.inpcrd
QB_A30_A36_input.yaml
QB_A30_A36_mdlambda.pdb
QB_A30_A36_min.pdb
QB_A30_A36_npt.pdb
QB_A30_A36.pdb
QB_A30_A36.prmtop
QB_A30_A36_sys.xml
QB_A30_A36_therm.pdb
run.bat
run.sh
21:01:21 (11304): Library/usr/bin/tar.exe exited; CPU time 0.296875
21:01:21 (11304): 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 'E:\bonic2\slots\8\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 'E:\bonic2\slots\8\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) : {3835312} normal block at 0x00000185A9B4ACF0, 8 bytes long.
Data: < > 00 00 00 AA 85 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833982} normal block at 0x00000185A9B3E4D0, 1080 bytes long.
Data: < + > 9C 2B 00 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x00000185A9B41610, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:58:40 (25284): wrapper (7.9.26016): starting
00:58:40 (25284): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\bonic2\slots\8\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
03:30:07 (25284): C:/Windows/system32/cmd.exe exited; CPU time 8980.296875
03:30:07 (25284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 191531923 bytes.
Dumping objects ->
{1734} normal block at 0x000001B53F2A1B60, 48 bytes long.
Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
{1723} normal block at 0x000001B53F2A1270, 32 bytes long.
Data: <HOME=E:\bonic2\s> 48 4F 4D 45 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
{1712} normal block at 0x000001B53F2A07F0, 32 bytes long.
Data: <TMP=E:\bonic2\sl> 54 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 6C
{1701} normal block at 0x000001B53F2A11B0, 32 bytes long.
Data: <TEMP=E:\bonic2\s> 54 45 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
{1690} normal block at 0x000001B53F2A10F0, 32 bytes long.
Data: <TMPDIR=E:\bonic2> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 6E 69 63 32
{1659} normal block at 0x000001B53F2A18C0, 48 bytes long.
Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
..\api\boinc_api.cpp(309) : {1646} normal block at 0x000001B53F2A7CD0, 8 bytes long.
Data: < $? > 00 00 24 3F B5 01 00 00
{317} normal block at 0x000001B53F2A7690, 8 bytes long.
Data: < h*? > B0 68 2A 3F B5 01 00 00
{308} normal block at 0x000001B53F293070, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x000001B53F2A7370, 16 bytes long.
Data: < *? > F8 81 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001B53F2A6F10, 16 bytes long.
Data: < *? > D0 81 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001B53F2A12D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x000001B53F2A7AF0, 16 bytes long.
Data: < *? > A8 81 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001B53F2A7280, 16 bytes long.
Data: < *? > 80 81 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001B53F2A7AA0, 16 bytes long.
Data: <X *? > 58 81 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001B53F2A7A50, 16 bytes long.
Data: <0 *? > 30 81 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001B53F2A1850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x000001B53F2A7550, 16 bytes long.
Data: <( )? > 28 00 29 3F B5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B53F2A0F70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x000001B53F2A7230, 16 bytes long.
Data: < )? > 00 00 29 3F B5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B53F2A7C80, 16 bytes long.
Data: < (? > D8 FF 28 3F B5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B53F2A7D20, 16 bytes long.
Data: < (? > B0 FF 28 3F B5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B53F2A7A00, 16 bytes long.
Data: < (? > 88 FF 28 3F B5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B53F2A7BE0, 16 bytes long.
Data: <` (? > 60 FF 28 3F B5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B53F2A79B0, 16 bytes long.
Data: <8 (? > 38 FF 28 3F B5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B53F2A0FD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x000001B53F2A7960, 16 bytes long.
Data: < (? > 10 FF 28 3F B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B53F28FF10, 320 bytes long.
Data: <`y*? *? > 60 79 2A 3F B5 01 00 00 D0 0F 2A 3F B5 01 00 00
{287} normal block at 0x000001B53F2A7820, 16 bytes long.
Data: < *? > 10 81 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B53F2A7190, 16 bytes long.
Data: < *? > E8 80 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B53F2A14B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x000001B53F2A77D0, 16 bytes long.
Data: < *? > C0 80 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B53F2A0CD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x000001B53F2A7460, 16 bytes long.
Data: < *? > 08 80 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B53F2A7000, 16 bytes long.
Data: < *? > E0 7F 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B53F2A71E0, 16 bytes long.
Data: < *? > B8 7F 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B53F2A70A0, 16 bytes long.
Data: < *? > 90 7F 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B53F2A78C0, 16 bytes long.
Data: <h *? > 68 7F 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B53F2A7500, 16 bytes long.
Data: <@ *? > 40 7F 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B53F2A7E60, 16 bytes long.
Data: < *? > F0 1A 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B53F2A1AF0, 40 bytes long.
Data: <`~*? *? > 60 7E 2A 3F B5 01 00 00 C0 18 2A 3F B5 01 00 00
{273} normal block at 0x000001B53F2A7410, 16 bytes long.
Data: < *? > 20 7F 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B53F2A70F0, 16 bytes long.
Data: < ~*? > F8 7E 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B53F2A0F10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x000001B53F2A74B0, 16 bytes long.
Data: < ~*? > D0 7E 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B53F2A7ED0, 992 bytes long.
Data: < t*? *? > B0 74 2A 3F B5 01 00 00 10 0F 2A 3F B5 01 00 00
{105} normal block at 0x000001B53F2A0730, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x000001B53F29A720, 16 bytes long.
Data: < *? > 80 1A 2A 3F B5 01 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001B53F2A1A80, 40 bytes long.
Data: < )? 0 *? > 20 A7 29 3F B5 01 00 00 30 07 2A 3F B5 01 00 00
{82} normal block at 0x000001B53F29AE50, 16 bytes long.
Data: < N > 80 EA FF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001B53F29A900, 16 bytes long.
Data: <@ N > 40 E9 FF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001B53F29A770, 16 bytes long.
Data: < W N > F8 57 FC 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001B53F29AE00, 16 bytes long.
Data: < W N > D8 57 FC 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001B53F29AEF0, 16 bytes long.
Data: <P N > 50 04 FC 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001B53F29A5E0, 16 bytes long.
Data: <0 N > 30 04 FC 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001B53F29AF90, 16 bytes long.
Data: < N > E0 02 FC 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001B53F29AAE0, 16 bytes long.
Data: < N > 10 04 FC 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001B53F29A810, 16 bytes long.
Data: <p N > 70 04 FC 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B53F29A6D0, 16 bytes long.
Data: < N > 18 C0 FA 4E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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