Task 38583372
| Name | PFKFB3_A14_A08_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9736_0 |
| Workunit | 31547513 |
| Created | 14 Dec 2025, 2:56:54 UTC |
| Sent | 14 Dec 2025, 2:56:56 UTC |
| Report deadline | 19 Dec 2025, 2:56:56 UTC |
| Received | 14 Dec 2025, 7:26:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594998 |
| Run time | 4 hours 29 min 46 sec |
| CPU time | 4 hours 34 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,038.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 834.48 MB |
| Peak swap size | 13.20 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:58:43 (59988): wrapper (7.9.26016): starting
20:58:43 (59988): 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
20:58:45 (59988): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:58:45 (59988): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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.
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
01:25:57 (59988): C:/Windows/system32/cmd.exe exited; CPU time 16493.093750
01:25:57 (59988): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 bytes in 8 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: 487863421 bytes.
Dumping objects ->
{3835626} normal block at 0x000001F2B88C1850, 48 bytes long.
Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63
{3835615} normal block at 0x000001F2B8A1B5B0, 32 bytes long.
Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63
{3835604} normal block at 0x000001F2B8A1B250, 32 bytes long.
Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C
{3835593} normal block at 0x000001F2B8A1B3D0, 32 bytes long.
Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63
{3835582} normal block at 0x000001F2B88C0F90, 48 bytes long.
Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69
{3835551} normal block at 0x000001F2B88C17E0, 48 bytes long.
Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63
{3835540} normal block at 0x000001F2B8A276F0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835537} normal block at 0x000001F2B6D7A410, 8 bytes long.
Data: < 즘 > 00 00 CF B6 F2 01 00 00
{3834754} normal block at 0x000001F2B8A28050, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833995} normal block at 0x000001F2B6D7A870, 8 bytes long.
Data: <@ìÖ¶ò > 40 EC D6 B6 F2 01 00 00
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001F2B6D72670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x000001F2B6D73900, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{313} normal block at 0x000001F2B6D89760, 16 bytes long.
Data: <¨ŸØ¶ò > A8 9F D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001F2B6D89440, 16 bytes long.
Data: < ŸØ¶ò > 80 9F D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001F2B6D817D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{310} normal block at 0x000001F2B6D896C0, 16 bytes long.
Data: <XŸØ¶ò > 58 9F D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001F2B6D88E50, 16 bytes long.
Data: <0ŸØ¶ò > 30 9F D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001F2B6D89210, 16 bytes long.
Data: < ŸØ¶ò > 08 9F D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001F2B6D89490, 16 bytes long.
Data: <àžØ¶ò > E0 9E D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001F2B6D822E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{305} normal block at 0x000001F2B6D89120, 16 bytes long.
Data: < ׶ò > 98 07 D7 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001F2B6D81950, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{303} normal block at 0x000001F2B6D899E0, 16 bytes long.
Data: <p ׶ò > 70 07 D7 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F2B6D88E00, 16 bytes long.
Data: <H ׶ò > 48 07 D7 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F2B6D89080, 16 bytes long.
Data: < ׶ò > 20 07 D7 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F2B6D893F0, 16 bytes long.
Data: <ø ׶ò > F8 06 D7 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F2B6D893A0, 16 bytes long.
Data: <Р׶ò > D0 06 D7 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F2B6D89940, 16 bytes long.
Data: <¨ ׶ò > A8 06 D7 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F2B6D813B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{295} normal block at 0x000001F2B6D89AD0, 16 bytes long.
Data: < ׶ò > 80 06 D7 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F2B6D70680, 320 bytes long.
Data: <Кضò ° ضò > D0 9A D8 B6 F2 01 00 00 B0 13 D8 B6 F2 01 00 00
{293} normal block at 0x000001F2B6D88DB0, 16 bytes long.
Data: <ÀžØ¶ò > C0 9E D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F2B6D891C0, 16 bytes long.
Data: < žØ¶ò > 98 9E D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F2B6D81E90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{290} normal block at 0x000001F2B6D88EF0, 16 bytes long.
Data: <pžØ¶ò > 70 9E D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F2B6D815F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{288} normal block at 0x000001F2B6D89620, 16 bytes long.
Data: <¸ ضò > B8 9D D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F2B6D88EA0, 16 bytes long.
Data: < ضò > 90 9D D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F2B6D88D60, 16 bytes long.
Data: <h ضò > 68 9D D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F2B6D88F90, 16 bytes long.
Data: <@ ضò > 40 9D D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F2B6D89530, 16 bytes long.
Data: < ضò > 18 9D D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F2B6D89850, 16 bytes long.
Data: <ðœØ¶ò > F0 9C D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F2B6D89350, 16 bytes long.
Data: <Ð&ضò > D0 26 D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F2B6D826D0, 40 bytes long.
Data: <P“ضò à Œ¸ò > 50 93 D8 B6 F2 01 00 00 E0 17 8C B8 F2 01 00 00
{279} normal block at 0x000001F2B6D89B70, 16 bytes long.
Data: <Мضò > D0 9C D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F2B6D895D0, 16 bytes long.
Data: <¨œØ¶ò > A8 9C D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F2B6D81710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{276} normal block at 0x000001F2B6D89300, 16 bytes long.
Data: < œØ¶ò > 80 9C D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F2B6D89C80, 992 bytes long.
Data: < “ضò ضò > 00 93 D8 B6 F2 01 00 00 10 17 D8 B6 F2 01 00 00
{111} normal block at 0x000001F2B6D81470, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{110} normal block at 0x000001F2B6D7A8C0, 16 bytes long.
Data: < %ضò > 80 25 D8 B6 F2 01 00 00 00 00 00 00 00 00 00 00
{109} normal block at 0x000001F2B6D82580, 40 bytes long.
Data: <À¨×¶ò p ضò > C0 A8 D7 B6 F2 01 00 00 70 14 D8 B6 F2 01 00 00
{88} normal block at 0x000001F2B6D7AF00, 16 bytes long.
Data: < êìO÷ > 80 EA EC 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001F2B6D7A280, 16 bytes long.
Data: <@éìO÷ > 40 E9 EC 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001F2B6D7A550, 16 bytes long.
Data: <øWéO÷ > F8 57 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001F2B6D7A730, 16 bytes long.
Data: <ØWéO÷ > D8 57 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001F2B6D7AA50, 16 bytes long.
Data: <P éO÷ > 50 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001F2B6D7A230, 16 bytes long.
Data: <0 éO÷ > 30 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001F2B6D7A320, 16 bytes long.
Data: <à éO÷ > E0 02 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001F2B6D7A6E0, 16 bytes long.
Data: < éO÷ > 10 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001F2B6D7A4B0, 16 bytes long.
Data: <p éO÷ > 70 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001F2B6D7AFA0, 16 bytes long.
Data: < ÀçO÷ > 18 C0 E7 4F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra