Task 38582314
| Name | PFKFB3_A14_A08_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8001_0 |
| Workunit | 31546642 |
| Created | 13 Dec 2025, 1:34:37 UTC |
| Sent | 13 Dec 2025, 1:34:40 UTC |
| Report deadline | 18 Dec 2025, 1:34:40 UTC |
| Received | 14 Dec 2025, 2:12:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641729 |
| Run time | 7 hours 37 min 4 sec |
| CPU time | 7 hours 37 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,174.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 763.71 MB |
| Peak swap size | 8.46 GB |
| Peak disk usage | 4.84 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:43:09 (29724): wrapper (7.9.26016): starting
14:43:09 (29724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
14:43:10 (29724): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:43:10 (29724): 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) : {3835193} normal block at 0x000002077830D8D0, 8 bytes long.
Data: < (x > 00 00 28 78 07 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002077A0536C0, 1080 bytes long.
Data: <PF > 50 46 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020778300D80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:15:05 (26792): wrapper (7.9.26016): starting
17:15:05 (26792): 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) : {3849876} normal block at 0x0000017F4BDADB60, 8 bytes long.
Data: < >L > 00 00 3E 4C 7F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000017F4DB536C0, 1080 bytes long.
Data: < ~ > A0 7E 00 00 CD CD CD CD 00 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017F4BDA0890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:52:41 (33940): wrapper (7.9.26016): starting
02:52:41 (33940): 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) : {3849876} normal block at 0x00000196371ED980, 8 bytes long.
Data: < 7 > 00 00 18 37 96 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x00000196371DD840, 1080 bytes long.
Data: <p p > 70 84 00 00 CD CD CD CD 70 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000196371E0CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:59:19 (24460): wrapper (7.9.26016): starting
04:59:19 (24460): 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) : {3849876} normal block at 0x000001F40F1DE630, 8 bytes long.
Data: < n > 00 00 6E 0F F4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001F40F1CD840, 1080 bytes long.
Data: <dv > 64 76 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F40F1D1910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:55:23 (5272): wrapper (7.9.26016): starting
10:55:23 (5272): 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) : {3849876} normal block at 0x0000022B535CDED0, 8 bytes long.
Data: < YS+ > 00 00 59 53 2B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000022B535BD840, 1080 bytes long.
Data: < w 4 > F8 77 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022B535C0EF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:58:10 (1916): wrapper (7.9.26016): starting
12:58:10 (1916): 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) : {3849876} normal block at 0x0000020F44D7DC40, 8 bytes long.
Data: < $E > 00 00 24 45 0F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000020F46A05810, 1080 bytes long.
Data: < > 1C 83 00 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020F44D712B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:59:27 (9076): wrapper (7.9.26016): starting
14:59:27 (9076): 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
15:11:31 (9076): C:/Windows/system32/cmd.exe exited; CPU time 668.031250
15:11:31 (9076): 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: 12218464 bytes.
Dumping objects ->
{3849964} normal block at 0x000001FA3EF94D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849953} normal block at 0x000001FA3EF94C90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849942} normal block at 0x000001FA3EF94910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849931} normal block at 0x000001FA3EF94750, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849920} normal block at 0x000001FA3EF94BB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849889} normal block at 0x000001FA40D25AF0, 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) : {3849876} normal block at 0x000001FA3EF8D980, 8 bytes long.
Data: < ñ>ú > 00 00 F1 3E FA 01 00 00
{3848640} normal block at 0x000001FA3EF8D2A0, 8 bytes long.
Data: <À6Ø@ú > C0 36 D8 40 FA 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FA3EF807A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FA3EF81DF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001FA3EF95980, 16 bytes long.
Data: <Øeù>ú > D8 65 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FA3EF953E0, 16 bytes long.
Data: <°eù>ú > B0 65 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FA3EF90A00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001FA3EF960B0, 16 bytes long.
Data: < eù>ú > 88 65 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FA3EF95C00, 16 bytes long.
Data: <`eù>ú > 60 65 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FA3EF96240, 16 bytes long.
Data: <8eù>ú > 38 65 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FA3EF96060, 16 bytes long.
Data: < eù>ú > 10 65 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FA3EF946E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001FA3EF95390, 16 bytes long.
Data: < ø>ú > 88 16 F8 3E FA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FA3EF90B20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001FA3EF952F0, 16 bytes long.
Data: <` ø>ú > 60 16 F8 3E FA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FA3EF95930, 16 bytes long.
Data: <8 ø>ú > 38 16 F8 3E FA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FA3EF95CA0, 16 bytes long.
Data: < ø>ú > 10 16 F8 3E FA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FA3EF95A70, 16 bytes long.
Data: <è ø>ú > E8 15 F8 3E FA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FA3EF95AC0, 16 bytes long.
Data: <À ø>ú > C0 15 F8 3E FA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FA3EF955C0, 16 bytes long.
Data: < ø>ú > 98 15 F8 3E FA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FA3EF91240, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001FA3EF96010, 16 bytes long.
Data: <p ø>ú > 70 15 F8 3E FA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FA3EF81570, 320 bytes long.
Data: < `ù>ú @ ù>ú > 10 60 F9 3E FA 01 00 00 40 12 F9 3E FA 01 00 00
{274} normal block at 0x000001FA3EF957A0, 16 bytes long.
Data: <ðdù>ú > F0 64 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FA3EF95F70, 16 bytes long.
Data: <Èdù>ú > C8 64 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FA3EF90CA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001FA3EF95B60, 16 bytes long.
Data: < dù>ú > A0 64 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FA3EF90F40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001FA3EF95840, 16 bytes long.
Data: <ècù>ú > E8 63 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FA3EF95FC0, 16 bytes long.
Data: <Àcù>ú > C0 63 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FA3EF95340, 16 bytes long.
Data: < cù>ú > 98 63 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FA3EF956B0, 16 bytes long.
Data: <pcù>ú > 70 63 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FA3EF95ED0, 16 bytes long.
Data: <Hcù>ú > 48 63 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FA3EF95430, 16 bytes long.
Data: < cù>ú > 20 63 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FA3EF95E80, 16 bytes long.
Data: < Iù>ú > 80 49 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FA3EF94980, 40 bytes long.
Data: < ^ù>ú ðZÒ@ú > 80 5E F9 3E FA 01 00 00 F0 5A D2 40 FA 01 00 00
{260} normal block at 0x000001FA3EF95570, 16 bytes long.
Data: < cù>ú > 00 63 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FA3EF95F20, 16 bytes long.
Data: <Øbù>ú > D8 62 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FA3EF913C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001FA3EF95BB0, 16 bytes long.
Data: <°bù>ú > B0 62 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FA3EF962B0, 992 bytes long.
Data: <°[ù>ú À ù>ú > B0 5B F9 3E FA 01 00 00 C0 13 F9 3E FA 01 00 00
{92} normal block at 0x000001FA3EF90A60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001FA3EF8CF80, 16 bytes long.
Data: <à ù>ú > E0 06 F9 3E FA 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001FA3EF906E0, 40 bytes long.
Data: < Ïø>ú ` ù>ú > 80 CF F8 3E FA 01 00 00 60 0A F9 3E FA 01 00 00
{69} normal block at 0x000001FA3EF8DA70, 16 bytes long.
Data: < êp4÷ > 80 EA 70 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FA3EF8D9D0, 16 bytes long.
Data: <@ép4÷ > 40 E9 70 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FA3EF8D5C0, 16 bytes long.
Data: <øWm4÷ > F8 57 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FA3EF8D570, 16 bytes long.
Data: <ØWm4÷ > D8 57 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FA3EF8D390, 16 bytes long.
Data: <P m4÷ > 50 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FA3EF8D4D0, 16 bytes long.
Data: <0 m4÷ > 30 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FA3EF8DB10, 16 bytes long.
Data: <à m4÷ > E0 02 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FA3EF8D0C0, 16 bytes long.
Data: < m4÷ > 10 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FA3EF8DDE0, 16 bytes long.
Data: <p m4÷ > 70 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FA3EF8D480, 16 bytes long.
Data: < Àk4÷ > 18 C0 6B 34 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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