Task 38582819
| Name | PFKFB3_A12_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3849_0 |
| Workunit | 31547062 |
| Created | 13 Dec 2025, 12:27:15 UTC |
| Sent | 13 Dec 2025, 12:27:16 UTC |
| Report deadline | 18 Dec 2025, 12:27:16 UTC |
| Received | 13 Dec 2025, 20:14:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 645418 |
| Run time | 5 hours 41 min 28 sec |
| CPU time | 5 hours 39 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,857.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 773.75 MB |
| Peak swap size | 5.49 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:35:45 (8032): wrapper (7.9.26016): starting
20:35:45 (8032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
20:35:47 (8032): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:35:47 (8032): 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) : {3835261} normal block at 0x0000021FF320E0E0, 8 bytes long.
Data: < Q > 00 00 51 F3 1F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834068} normal block at 0x0000021FF31FDC00, 1080 bytes long.
Data: < > F4 1B 00 00 CD CD CD CD 98 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021FF3201FF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:17:43 (16128): wrapper (7.9.26016): starting
00:17:43 (16128): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
¤l¥Ø¿ý©ÎÀÉ®× C:\ProgramData\BOINC\slots\0\tmp ¤w¸g¦s¦b¡C
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1501} normal block at 0x00000243D9D15F50, 8 bytes long.
Data: < C > 00 00 1C DA 43 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000243D9D176D0, 1080 bytes long.
Data: <|' > 7C 27 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
02:10:25 (7676): wrapper (7.9.26016): starting
02:10:25 (7676): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
¤l¥Ø¿ý©ÎÀÉ®× C:\ProgramData\BOINC\slots\0\tmp ¤w¸g¦s¦b¡C
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1501} normal block at 0x00000253BD555610, 8 bytes long.
Data: < S > 00 00 A0 BD 53 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000253BD557560, 1080 bytes long.
Data: < > 8C 18 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
04:08:18 (4428): wrapper (7.9.26016): starting
04:08:18 (4428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
¤l¥Ø¿ý©ÎÀÉ®× C:\ProgramData\BOINC\slots\0\tmp ¤w¸g¦s¦b¡C
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
04:13:33 (4428): C:/Windows/system32/cmd.exe exited; CPU time 218.031250
04:13:33 (4428): 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: 4132486 bytes.
Dumping objects ->
{1589} normal block at 0x00000256C50A6D40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1578} normal block at 0x00000256C50A6DB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1567} normal block at 0x00000256C50A71A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1556} normal block at 0x00000256C50A6CD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1545} normal block at 0x00000256C50A6B80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1514} normal block at 0x00000256C508F2D0, 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) : {1501} normal block at 0x00000256C50A5710, 8 bytes long.
Data: < N V > 00 00 4E C5 56 02 00 00
{309} normal block at 0x00000256C50A56C0, 8 bytes long.
Data: <@s V > 40 73 0A C5 56 02 00 00
{300} normal block at 0x00000256C508FF90, 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 0x00000256C50A5620, 16 bytes long.
Data: <8j V > 38 6A 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000256C50A60C0, 16 bytes long.
Data: < j V > 10 6A 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000256C50A00F0, 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 0x00000256C50A5940, 16 bytes long.
Data: < i V > E8 69 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000256C50A58F0, 16 bytes long.
Data: < i V > C0 69 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000256C50A54E0, 16 bytes long.
Data: < i V > 98 69 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000256C50A6070, 16 bytes long.
Data: <pi V > 70 69 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000256C50A6C60, 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 0x00000256C50A5FD0, 16 bytes long.
Data: <H V > 48 1A 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000256C50A0690, 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 0x00000256C50A5F80, 16 bytes long.
Data: < V > 20 1A 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000256C50A5DF0, 16 bytes long.
Data: < V > F8 19 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000256C50A5DA0, 16 bytes long.
Data: < V > D0 19 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000256C50A53F0, 16 bytes long.
Data: < V > A8 19 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000256C50A6020, 16 bytes long.
Data: < V > 80 19 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000256C50A5350, 16 bytes long.
Data: <X V > 58 19 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000256C50A0330, 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 0x00000256C50A6250, 16 bytes long.
Data: <0 V > 30 19 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000256C5091930, 320 bytes long.
Data: <Pb V 0 V > 50 62 0A C5 56 02 00 00 30 03 0A C5 56 02 00 00
{279} normal block at 0x00000256C50A55D0, 16 bytes long.
Data: <Pi V > 50 69 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000256C50A5580, 16 bytes long.
Data: <(i V > 28 69 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000256C50A0450, 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 0x00000256C50A5490, 16 bytes long.
Data: < i V > 00 69 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000256C509FCD0, 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 0x00000256C50A53A0, 16 bytes long.
Data: <Hh V > 48 68 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000256C50A5EE0, 16 bytes long.
Data: < h V > 20 68 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000256C50A5BC0, 16 bytes long.
Data: < g V > F8 67 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000256C50A5E90, 16 bytes long.
Data: < g V > D0 67 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000256C50A5C10, 16 bytes long.
Data: < g V > A8 67 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000256C50A5D50, 16 bytes long.
Data: < g V > 80 67 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000256C50A5A80, 16 bytes long.
Data: < V > C0 18 09 C5 56 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000256C50918C0, 40 bytes long.
Data: < Z V V > 80 5A 0A C5 56 02 00 00 D0 F2 08 C5 56 02 00 00
{265} normal block at 0x00000256C50A5670, 16 bytes long.
Data: <`g V > 60 67 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000256C50A5A30, 16 bytes long.
Data: <8g V > 38 67 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000256C509FF10, 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 0x00000256C50A5C60, 16 bytes long.
Data: < g V > 10 67 0A C5 56 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000256C50A6710, 992 bytes long.
Data: <`\ V V > 60 5C 0A C5 56 02 00 00 10 FF 09 C5 56 02 00 00
{97} normal block at 0x00000256C509FC10, 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 0x00000256C509E570, 16 bytes long.
Data: <` V > 60 C5 08 C5 56 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000256C508C560, 40 bytes long.
Data: <p V V > 70 E5 09 C5 56 02 00 00 10 FC 09 C5 56 02 00 00
{72} normal block at 0x00000256C509DC10, 16 bytes long.
Data: < ZW > 80 EA 5A 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000256C509D8F0, 16 bytes long.
Data: <@ ZW > 40 E9 5A 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000256C509D760, 16 bytes long.
Data: < WWW > F8 57 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000256C509D850, 16 bytes long.
Data: < WWW > D8 57 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000256C509E110, 16 bytes long.
Data: <P WW > 50 04 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000256C509E480, 16 bytes long.
Data: <0 WW > 30 04 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000256C509DDF0, 16 bytes long.
Data: < WW > E0 02 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000256C509DEE0, 16 bytes long.
Data: < WW > 10 04 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000256C509E3E0, 16 bytes long.
Data: <p WW > 70 04 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000256C509DBC0, 16 bytes long.
Data: < UW > 18 C0 55 57 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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