Task 38582705
| Name | PFKFB3_A39_A34_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8492_0 |
| Workunit | 31546974 |
| Created | 13 Dec 2025, 10:00:41 UTC |
| Sent | 13 Dec 2025, 10:00:45 UTC |
| Report deadline | 18 Dec 2025, 10:00:45 UTC |
| Received | 13 Dec 2025, 17:40:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631733 |
| Run time | 6 hours 28 min 40 sec |
| CPU time | 6 hours 28 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,298.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 803.59 MB |
| Peak swap size | 6.88 GB |
| Peak disk usage | 3.73 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
05:22:27 (213564): wrapper (7.9.26016): starting
05:22:27 (213564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A34_0.pdb
QB_A39_A34_0.xml
QB_A39_A34_equil.pdb
QB_A39_A34.inpcrd
QB_A39_A34_input.yaml
QB_A39_A34_mdlambda.pdb
QB_A39_A34_min.pdb
QB_A39_A34_npt.pdb
QB_A39_A34.pdb
QB_A39_A34.prmtop
QB_A39_A34_sys.xml
QB_A39_A34_therm.pdb
run.bat
run.sh
05:22:48 (213564): Library/usr/bin/tar.exe exited; CPU time 0.250000
05:22:48 (213564): 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) : {3835185} normal block at 0x000002735AB8CC10, 8 bytes long.
Data: < Zs > 00 00 B3 5A 73 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002735C879D60, 1080 bytes long.
Data: < J > 84 4A 03 00 CD CD CD CD 90 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002735AB6FCF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:41:53 (229440): wrapper (7.9.26016): starting
11:41:53 (229440): 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
12:39:07 (229440): C:/Windows/system32/cmd.exe exited; CPU time 3238.625000
12:39:07 (229440): 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: 53235530 bytes.
Dumping objects ->
{3849956} normal block at 0x000001E3A8BBFCB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849945} normal block at 0x000001E3A8BBFAF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849934} normal block at 0x000001E3A8BBFD90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849923} normal block at 0x000001E3A8BBFEE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849912} normal block at 0x000001E3A8BBFBD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849881} normal block at 0x000001E3A8BCE7A0, 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) : {3849868} normal block at 0x000001E3A8BC17F0, 8 bytes long.
Data: < þ¨ã > 00 00 FE A8 E3 01 00 00
{3848640} normal block at 0x000001E3A8BC10C0, 8 bytes long.
Data: <@Ó ªã > 40 D3 8D AA E3 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E3A8B9FCF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E3A8BA7900, 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 0x000001E3A8BC0C60, 16 bytes long.
Data: < »¨ã > 08 C2 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E3A8BC0C10, 16 bytes long.
Data: <àÁ»¨ã > E0 C1 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E3A8BC2110, 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 0x000001E3A8BC0BC0, 16 bytes long.
Data: <¸Á»¨ã > B8 C1 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E3A8BC0B70, 16 bytes long.
Data: < Á»¨ã > 90 C1 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E3A8BC0AD0, 16 bytes long.
Data: <hÁ»¨ã > 68 C1 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E3A8BC1110, 16 bytes long.
Data: <@Á»¨ã > 40 C1 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E3A8BCD1A0, 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 0x000001E3A8BC0A80, 16 bytes long.
Data: <Ƚ»¨ã > C8 BD BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E3A8BC2050, 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 0x000001E3A8BC0A30, 16 bytes long.
Data: < ½»¨ã > A0 BD BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E3A8BC12F0, 16 bytes long.
Data: <x½»¨ã > 78 BD BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E3A8BC09E0, 16 bytes long.
Data: <P½»¨ã > 50 BD BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E3A8BC16B0, 16 bytes long.
Data: <(½»¨ã > 28 BD BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E3A8BC17A0, 16 bytes long.
Data: < ½»¨ã > 00 BD BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E3A8BC14D0, 16 bytes long.
Data: <ؼ»¨ã > D8 BC BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E3A8BC1D50, 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 0x000001E3A8BC1020, 16 bytes long.
Data: <°¼»¨ã > B0 BC BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E3A8BBBCB0, 320 bytes long.
Data: < ¼¨ã P ¼¨ã > 20 10 BC A8 E3 01 00 00 50 1D BC A8 E3 01 00 00
{274} normal block at 0x000001E3A8BC1840, 16 bytes long.
Data: < Á»¨ã > 20 C1 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E3A8BC12A0, 16 bytes long.
Data: <øÀ»¨ã > F8 C0 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E3A8BC1F90, 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 0x000001E3A8BC1930, 16 bytes long.
Data: <ÐÀ»¨ã > D0 C0 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E3A8BC2470, 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 0x000001E3A8BC0F80, 16 bytes long.
Data: < À»¨ã > 18 C0 BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E3A8BC1660, 16 bytes long.
Data: <𿻨ã > F0 BF BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E3A8BC0F30, 16 bytes long.
Data: <È¿»¨ã > C8 BF BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E3A8BC1750, 16 bytes long.
Data: < ¿»¨ã > A0 BF BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E3A8BC15C0, 16 bytes long.
Data: <x¿»¨ã > 78 BF BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E3A8BC0EE0, 16 bytes long.
Data: <P¿»¨ã > 50 BF BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E3A8BC18E0, 16 bytes long.
Data: <°Ô¼¨ã > B0 D4 BC A8 E3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E3A8BCD4B0, 40 bytes long.
Data: <à ¼¨ã  ç¼¨ã > E0 18 BC A8 E3 01 00 00 A0 E7 BC A8 E3 01 00 00
{260} normal block at 0x000001E3A8BC0FD0, 16 bytes long.
Data: <0¿»¨ã > 30 BF BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E3A8BC1570, 16 bytes long.
Data: < ¿»¨ã > 08 BF BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E3A8BC1FF0, 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 0x000001E3A8BC0DA0, 16 bytes long.
Data: <ྻ¨ã > E0 BE BB A8 E3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E3A8BBBEE0, 992 bytes long.
Data: <  ¼¨ã 𠼨ã > A0 0D BC A8 E3 01 00 00 F0 1F BC A8 E3 01 00 00
{92} normal block at 0x000001E3A8BB1C10, 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 0x000001E3A8BB5820, 16 bytes long.
Data: < Ò¼¨ã > 10 D2 BC A8 E3 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001E3A8BCD210, 40 bytes long.
Data: < X»¨ã »¨ã > 20 58 BB A8 E3 01 00 00 10 1C BB A8 E3 01 00 00
{69} normal block at 0x000001E3A8BB5780, 16 bytes long.
Data: < ê.Øö > 80 EA 2E D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E3A8BB5730, 16 bytes long.
Data: <@é.Øö > 40 E9 2E D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E3A8BB56E0, 16 bytes long.
Data: <øW+Øö > F8 57 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E3A8BB5690, 16 bytes long.
Data: <ØW+Øö > D8 57 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E3A8BB5640, 16 bytes long.
Data: <P +Øö > 50 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E3A8BB5A50, 16 bytes long.
Data: <0 +Øö > 30 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E3A8BB5A00, 16 bytes long.
Data: <à +Øö > E0 02 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E3A8BB5410, 16 bytes long.
Data: < +Øö > 10 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E3A8BB52D0, 16 bytes long.
Data: <p +Øö > 70 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E3A8BB5AA0, 16 bytes long.
Data: < À)Øö > 18 C0 29 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra