Task 38584394
| Name | PFKFB3_A13_A30_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4366_0 |
| Workunit | 31547961 |
| Created | 17 Dec 2025, 16:00:53 UTC |
| Sent | 17 Dec 2025, 16:01:00 UTC |
| Report deadline | 22 Dec 2025, 16:01:00 UTC |
| Received | 19 Dec 2025, 11:58:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 611579 |
| Run time | 1 days 2 hours 6 min 32 sec |
| CPU time | 1 days 1 hours 38 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,606.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 781.07 MB |
| Peak swap size | 8.48 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:04:19 (22900): wrapper (7.9.26016): starting
17:04:19 (22900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
17:04:24 (22900): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:04:24 (22900): 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 'D:\BOINC\slots\10\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 'D:\BOINC\slots\10\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.
08:42:11 (30196): wrapper (7.9.26016): starting
08:42:11 (30196): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file D:\BOINC\slots\10\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
08:43:11 (19328): wrapper (7.9.26016): starting
08:43:11 (19328): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file D:\BOINC\slots\10\tmp gi… esistente.
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
12:57:40 (19328): C:/Windows/system32/cmd.exe exited; CPU time 14719.546875
12:57:40 (19328): 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: 346342011 bytes.
Dumping objects ->
{1838} normal block at 0x00000244F0086420, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1827} normal block at 0x00000244F0080A30, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1816} normal block at 0x00000244F0081030, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1805} normal block at 0x00000244F0080CD0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1794} normal block at 0x00000244F0080C10, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1763} normal block at 0x00000244F0086500, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1750} normal block at 0x00000244F0087880, 8 bytes long.
Data: < D > 00 00 BF F1 44 02 00 00
{311} normal block at 0x00000244F0087830, 8 bytes long.
Data: < D > A0 83 08 F0 44 02 00 00
{302} normal block at 0x00000244F0073350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x00000244F0087AB0, 16 bytes long.
Data: < D > A8 82 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000244F00876F0, 16 bytes long.
Data: < D > 80 82 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000244F00809D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x00000244F0087650, 16 bytes long.
Data: <X D > 58 82 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000244F0087510, 16 bytes long.
Data: <0 D > 30 82 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000244F0087290, 16 bytes long.
Data: < D > 08 82 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000244F0087A60, 16 bytes long.
Data: < D > E0 81 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000244F00863B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x00000244F0087CE0, 16 bytes long.
Data: < D > 88 FF 06 F0 44 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000244F0080790, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x00000244F0087600, 16 bytes long.
Data: <` D > 60 FF 06 F0 44 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000244F00876A0, 16 bytes long.
Data: <8 D > 38 FF 06 F0 44 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000244F0087A10, 16 bytes long.
Data: < D > 10 FF 06 F0 44 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000244F0087DD0, 16 bytes long.
Data: < D > E8 FE 06 F0 44 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000244F00871A0, 16 bytes long.
Data: < D > C0 FE 06 F0 44 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000244F0087D30, 16 bytes long.
Data: < D > 98 FE 06 F0 44 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000244F00808B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x00000244F00879C0, 16 bytes long.
Data: <p D > 70 FE 06 F0 44 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000244F006FE70, 320 bytes long.
Data: < y D D > C0 79 08 F0 44 02 00 00 B0 08 08 F0 44 02 00 00
{281} normal block at 0x00000244F0087150, 16 bytes long.
Data: < D > C0 81 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000244F0087100, 16 bytes long.
Data: < D > 98 81 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000244F0080850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x00000244F0087740, 16 bytes long.
Data: <p D > 70 81 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000244F00814B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x00000244F0087420, 16 bytes long.
Data: < D > B8 80 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000244F0087E20, 16 bytes long.
Data: < D > 90 80 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000244F00878D0, 16 bytes long.
Data: <h D > 68 80 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000244F00877E0, 16 bytes long.
Data: <@ D > 40 80 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000244F0087790, 16 bytes long.
Data: < D > 18 80 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000244F0087970, 16 bytes long.
Data: < D > F0 7F 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000244F0087C40, 16 bytes long.
Data: < h D > 10 68 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000244F0086810, 40 bytes long.
Data: <@| D e D > 40 7C 08 F0 44 02 00 00 00 65 08 F0 44 02 00 00
{267} normal block at 0x00000244F0087B00, 16 bytes long.
Data: < D > D0 7F 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000244F0087240, 16 bytes long.
Data: < D > A8 7F 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000244F0080A90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x00000244F00874C0, 16 bytes long.
Data: < D > 80 7F 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000244F0087F80, 992 bytes long.
Data: < t D D > C0 74 08 F0 44 02 00 00 90 0A 08 F0 44 02 00 00
{99} normal block at 0x00000244F0081270, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x00000244F007F050, 16 bytes long.
Data: < d D > 90 64 08 F0 44 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x00000244F0086490, 40 bytes long.
Data: <P D p D > 50 F0 07 F0 44 02 00 00 70 12 08 F0 44 02 00 00
{76} normal block at 0x00000244F007EF60, 16 bytes long.
Data: < tA > 80 EA 74 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000244F007E380, 16 bytes long.
Data: <@ tA > 40 E9 74 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000244F007E650, 16 bytes long.
Data: < WqA > F8 57 71 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000244F007EC90, 16 bytes long.
Data: < WqA > D8 57 71 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000244F007EF10, 16 bytes long.
Data: <P qA > 50 04 71 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000244F007EEC0, 16 bytes long.
Data: <0 qA > 30 04 71 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000244F007EE20, 16 bytes long.
Data: < qA > E0 02 71 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000244F007E4C0, 16 bytes long.
Data: < qA > 10 04 71 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000244F007F000, 16 bytes long.
Data: <p qA > 70 04 71 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000244F007ED80, 16 bytes long.
Data: < oA > 18 C0 6F 41 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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