Task 38601196
| Name | MCL1_A40_A25_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND4555_1 |
| Workunit | 31555797 |
| Created | 9 Apr 2026, 11:25:15 UTC |
| Sent | 9 Apr 2026, 11:25:18 UTC |
| Report deadline | 14 Apr 2026, 11:25:18 UTC |
| Received | 9 Apr 2026, 13:55:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629599 |
| Run time | 2 hours 21 min 14 sec |
| CPU time | 2 hours 2 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,507.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 582.56 MB |
| Peak swap size | 5.32 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:34:33 (202688): wrapper (7.9.26016): starting
13:34:33 (202688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
run.bat
run.sh
13:34:34 (202688): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:34:34 (202688): 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
15:54:56 (202688): C:/Windows/system32/cmd.exe exited; CPU time 7363.828125
15:54:56 (202688): 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: 156615713 bytes.
Dumping objects ->
{3835577} normal block at 0x000001CBD0E84F20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835566} normal block at 0x000001CBD0E854D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835555} normal block at 0x000001CBD0E84F90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835544} normal block at 0x000001CBD0E855B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835533} normal block at 0x000001CBD0E85460, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835502} normal block at 0x000001CBD2B35040, 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) : {3835489} normal block at 0x000001CBD0E7DF10, 8 bytes long.
Data: < ŠÒË > 00 00 8A D2 CB 01 00 00
{3833949} normal block at 0x000001CBD0E7D970, 8 bytes long.
Data: < B¹ÒË > 80 42 B9 D2 CB 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001CBD0E70E30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CBD0E71BF0, 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 0x000001CBD0E85A80, 16 bytes long.
Data: <¨ièÐË > A8 69 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CBD0E85C60, 16 bytes long.
Data: < ièÐË > 80 69 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CBD0E80F00, 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 0x000001CBD0E85760, 16 bytes long.
Data: <XièÐË > 58 69 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CBD0E864D0, 16 bytes long.
Data: <0ièÐË > 30 69 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CBD0E85DA0, 16 bytes long.
Data: < ièÐË > 08 69 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CBD0E859E0, 16 bytes long.
Data: <àhèÐË > E0 68 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CBD0E85540, 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 0x000001CBD0E85EE0, 16 bytes long.
Data: < íæÐË > 98 ED E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CBD0E81C80, 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 0x000001CBD0E856C0, 16 bytes long.
Data: <píæÐË > 70 ED E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CBD0E85940, 16 bytes long.
Data: <HíæÐË > 48 ED E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CBD0E86200, 16 bytes long.
Data: < íæÐË > 20 ED E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CBD0E86430, 16 bytes long.
Data: <øìæÐË > F8 EC E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CBD0E86610, 16 bytes long.
Data: <ÐìæÐË > D0 EC E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CBD0E85E90, 16 bytes long.
Data: <¨ìæÐË > A8 EC E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CBD0E818C0, 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 0x000001CBD0E85850, 16 bytes long.
Data: < ìæÐË > 80 EC E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CBD0E6EC80, 320 bytes long.
Data: <PXèÐË À èÐË > 50 58 E8 D0 CB 01 00 00 C0 18 E8 D0 CB 01 00 00
{270} normal block at 0x000001CBD0E86480, 16 bytes long.
Data: <ÀhèÐË > C0 68 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CBD0E865C0, 16 bytes long.
Data: < hèÐË > 98 68 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CBD0E81260, 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 0x000001CBD0E85B70, 16 bytes long.
Data: <phèÐË > 70 68 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CBD0E81740, 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 0x000001CBD0E858F0, 16 bytes long.
Data: <¸gèÐË > B8 67 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CBD0E86070, 16 bytes long.
Data: < gèÐË > 90 67 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CBD0E85990, 16 bytes long.
Data: <hgèÐË > 68 67 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CBD0E86570, 16 bytes long.
Data: <@gèÐË > 40 67 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CBD0E862F0, 16 bytes long.
Data: < gèÐË > 18 67 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CBD0E85800, 16 bytes long.
Data: <ðfèÐË > F0 66 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CBD0E863E0, 16 bytes long.
Data: < RèÐË > A0 52 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CBD0E852A0, 40 bytes long.
Data: <àcèÐË @P³ÒË > E0 63 E8 D0 CB 01 00 00 40 50 B3 D2 CB 01 00 00
{256} normal block at 0x000001CBD0E85D50, 16 bytes long.
Data: <ÐfèÐË > D0 66 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CBD0E85710, 16 bytes long.
Data: <¨fèÐË > A8 66 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001CBD0E81440, 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 0x000001CBD0E85A30, 16 bytes long.
Data: < fèÐË > 80 66 E8 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001CBD0E86680, 992 bytes long.
Data: <0ZèÐË @ èÐË > 30 5A E8 D0 CB 01 00 00 40 14 E8 D0 CB 01 00 00
{88} normal block at 0x000001CBD0E813E0, 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 0x000001CBD0E7D330, 16 bytes long.
Data: < ÀæÐË > 80 C0 E6 D0 CB 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001CBD0E6C080, 40 bytes long.
Data: <0ÓçÐË à èÐË > 30 D3 E7 D0 CB 01 00 00 E0 13 E8 D0 CB 01 00 00
{65} normal block at 0x000001CBD0E7D150, 16 bytes long.
Data: < ê‚Ñ÷ > 80 EA 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CBD0E7DE70, 16 bytes long.
Data: <@é‚Ñ÷ > 40 E9 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CBD0E7D100, 16 bytes long.
Data: <øW Ñ÷ > F8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CBD0E7D6F0, 16 bytes long.
Data: <ØW Ñ÷ > D8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CBD0E7D560, 16 bytes long.
Data: <P Ñ÷ > 50 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CBD0E7DF60, 16 bytes long.
Data: <0 Ñ÷ > 30 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CBD0E7DB00, 16 bytes long.
Data: <à Ñ÷ > E0 02 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CBD0E7D2E0, 16 bytes long.
Data: < Ñ÷ > 10 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CBD0E7D1F0, 16 bytes long.
Data: <p Ñ÷ > 70 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001CBD0E7D3D0, 16 bytes long.
Data: < À}Ñ÷ > 18 C0 7D D1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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