Task 38582768
| Name | PFKFB3_A16_A15_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3654_0 |
| Workunit | 31547029 |
| Created | 13 Dec 2025, 11:29:19 UTC |
| Sent | 13 Dec 2025, 11:29:23 UTC |
| Report deadline | 18 Dec 2025, 11:29:23 UTC |
| Received | 13 Dec 2025, 20:25:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 527233 |
| Run time | 8 hours 50 min 18 sec |
| CPU time | 8 hours 50 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,396.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.38 MB |
| Peak swap size | 6.96 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:35:44 (4468): wrapper (7.9.26016): starting
06:35:44 (4468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15_equil.pdb
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15_mdlambda.pdb
QB_A16_A15_min.pdb
QB_A16_A15_npt.pdb
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
QB_A16_A15_therm.pdb
run.bat
run.sh
06:35:47 (4468): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:35:47 (4468): 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.
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
15:22:33 (4468): C:/Windows/system32/cmd.exe exited; CPU time 31818.187500
15:22:33 (4468): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 417319971 bytes.
Dumping objects ->
{3835223} normal block at 0x0000018ED5660990, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000018ED5660F40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x0000018ED56616B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835190} normal block at 0x0000018ED5660A70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835179} normal block at 0x0000018ED5660E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835148} normal block at 0x0000018ED5753340, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835137} normal block at 0x0000018ED576CF70, 102 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) : {3835134} normal block at 0x0000018ED3B67C30, 8 bytes long.
Data: < NÕŽ > 00 00 4E D5 8E 01 00 00
{3834530} normal block at 0x0000018ED576C5D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x0000018ED3B67730, 8 bytes long.
Data: <Ð)~ÕŽ > D0 29 7E D5 8E 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000018ED3B71020, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018ED3B5B470, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000018ED3B727E0, 16 bytes long.
Data: <hF·ÓŽ > 68 46 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018ED3B726A0, 16 bytes long.
Data: <@F·ÓŽ > 40 46 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018ED3B6DB40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000018ED3B72A60, 16 bytes long.
Data: < F·ÓŽ > 18 46 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018ED3B72790, 16 bytes long.
Data: <ðE·ÓŽ > F0 45 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018ED3B72CE0, 16 bytes long.
Data: <ÈE·ÓŽ > C8 45 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018ED3B726F0, 16 bytes long.
Data: < E·ÓŽ > A0 45 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018ED3B6C4A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000018ED3B72D30, 16 bytes long.
Data: < Ô¶ÓŽ > 08 D4 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018ED3B6D9C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000018ED3B72650, 16 bytes long.
Data: <àÓ¶ÓŽ > E0 D3 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018ED3B72600, 16 bytes long.
Data: <¸Ó¶ÓŽ > B8 D3 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018ED3B729C0, 16 bytes long.
Data: < Ó¶ÓŽ > 90 D3 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018ED3B724C0, 16 bytes long.
Data: <hÓ¶ÓŽ > 68 D3 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018ED3B725B0, 16 bytes long.
Data: <@Ó¶ÓŽ > 40 D3 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018ED3B72330, 16 bytes long.
Data: < Ó¶ÓŽ > 18 D3 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018ED3B6E020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000018ED3B72470, 16 bytes long.
Data: <ðÒ¶ÓŽ > F0 D2 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018ED3B6D2F0, 320 bytes long.
Data: <p$·ÓŽ à¶ÓŽ > 70 24 B7 D3 8E 01 00 00 20 E0 B6 D3 8E 01 00 00
{270} normal block at 0x0000018ED3B722E0, 16 bytes long.
Data: < E·ÓŽ > 80 45 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018ED3B72C40, 16 bytes long.
Data: <XE·ÓŽ > 58 45 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018ED3B6E1A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000018ED3B72A10, 16 bytes long.
Data: <0E·ÓŽ > 30 45 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018ED3B6DF00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000018ED3B72970, 16 bytes long.
Data: <xD·ÓŽ > 78 44 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018ED3B72290, 16 bytes long.
Data: <PD·ÓŽ > 50 44 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018ED3B728D0, 16 bytes long.
Data: <(D·ÓŽ > 28 44 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018ED3B72380, 16 bytes long.
Data: < D·ÓŽ > 00 44 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018ED3B72BF0, 16 bytes long.
Data: <ØC·ÓŽ > D8 43 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018ED3B721F0, 16 bytes long.
Data: <°C·ÓŽ > B0 43 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018ED3B72420, 16 bytes long.
Data: <Pöӎ > 50 C3 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018ED3B6C350, 40 bytes long.
Data: < $·ÓŽ @3uÕŽ > 20 24 B7 D3 8E 01 00 00 40 33 75 D5 8E 01 00 00
{256} normal block at 0x0000018ED3B721A0, 16 bytes long.
Data: < C·ÓŽ > 90 43 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000018ED3B72150, 16 bytes long.
Data: <hC·ÓŽ > 68 43 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000018ED3B6E260, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000018ED3B72100, 16 bytes long.
Data: <@C·ÓŽ > 40 43 B7 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000018ED3B74340, 992 bytes long.
Data: < !·ÓŽ `â¶ÓŽ > 00 21 B7 D3 8E 01 00 00 60 E2 B6 D3 8E 01 00 00
{88} normal block at 0x0000018ED3B6DDE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000018ED3B678C0, 16 bytes long.
Data: <0Ķӎ > 30 C4 B6 D3 8E 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000018ED3B6C430, 40 bytes long.
Data: <Àx¶ÓŽ àݶӎ > C0 78 B6 D3 8E 01 00 00 E0 DD B6 D3 8E 01 00 00
{65} normal block at 0x0000018ED3B676E0, 16 bytes long.
Data: < ê¢ßö > 80 EA A2 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018ED3B67A00, 16 bytes long.
Data: <@é¢ßö > 40 E9 A2 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018ED3B679B0, 16 bytes long.
Data: <øWŸßö > F8 57 9F DF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018ED3B67F00, 16 bytes long.
Data: <ØWŸßö > D8 57 9F DF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018ED3B67640, 16 bytes long.
Data: <P Ÿßö > 50 04 9F DF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018ED3B675F0, 16 bytes long.
Data: <0 Ÿßö > 30 04 9F DF F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000018ED3B67FA0, 16 bytes long.
Data: <à Ÿßö > E0 02 9F DF F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000018ED3B675A0, 16 bytes long.
Data: < Ÿßö > 10 04 9F DF F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000018ED3B673C0, 16 bytes long.
Data: <p Ÿßö > 70 04 9F DF F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000018ED3B67780, 16 bytes long.
Data: < À ßö > 18 C0 9D DF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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