Task 38598716
| Name | MCL1_A01_A09_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND1487_2 |
| Workunit | 31553774 |
| Created | 8 Apr 2026, 11:29:59 UTC |
| Sent | 8 Apr 2026, 11:30:19 UTC |
| Report deadline | 13 Apr 2026, 11:30:19 UTC |
| Received | 9 Apr 2026, 15:21:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609955 |
| Run time | 3 hours 53 min 39 sec |
| CPU time | 3 hours 52 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,593.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 510.61 MB |
| Peak swap size | 9.60 GB |
| Peak disk usage | 4.09 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:37:43 (55840): wrapper (7.9.26016): starting
07:37:43 (55840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A09_0.pdb
QB_A01_A09_0.xml
QB_A01_A09.inpcrd
QB_A01_A09_input.yaml
QB_A01_A09.pdb
QB_A01_A09.prmtop
QB_A01_A09_sys.xml
run.bat
run.sh
07:37:44 (55840): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:37:44 (55840): 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\17\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\17\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) : {3835497} normal block at 0x0000018186660500, 8 bytes long.
Data: < > 00 00 B2 86 81 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834076} normal block at 0x0000018188780860, 1080 bytes long.
Data: < > 14 0F 01 00 CD CD CD CD 80 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001818664EA60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:25:45 (71640): wrapper (7.9.26016): starting
20:25:46 (71640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\17\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
00:18:30 (71640): C:/Windows/system32/cmd.exe exited; CPU time 13921.625000
00:18:30 (71640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 325130311 bytes.
Dumping objects ->
{1820} normal block at 0x00000163FF11EA10, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1809} normal block at 0x00000163FF11CA20, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1798} normal block at 0x00000163FF11D0E0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1787} normal block at 0x00000163FF11D020, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1776} normal block at 0x00000163FF11C900, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1745} normal block at 0x00000163FF11EB60, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1734} normal block at 0x00000163FF109C00, 140 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) : {1731} normal block at 0x00000163FF122AD0, 8 bytes long.
Data: < c > 00 00 0B FF 63 01 00 00
{1009} normal block at 0x00000163FF10CC90, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x00000163FF1223A0, 8 bytes long.
Data: < 6 c > E0 36 12 FF 63 01 00 00
{302} normal block at 0x00000163FF10BC10, 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 0x00000163FF122760, 16 bytes long.
Data: < 5 c > E8 35 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000163FF122FD0, 16 bytes long.
Data: < 5 c > C0 35 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000163FF11D080, 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 0x00000163FF122DF0, 16 bytes long.
Data: < 5 c > 98 35 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000163FF122620, 16 bytes long.
Data: <p5 c > 70 35 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000163FF122DA0, 16 bytes long.
Data: <H5 c > 48 35 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000163FF122440, 16 bytes long.
Data: < 5 c > 20 35 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000163FF11E700, 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 0x00000163FF122EE0, 16 bytes long.
Data: < c > F8 E4 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000163FF11D560, 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 0x00000163FF1224E0, 16 bytes long.
Data: < c > D0 E4 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000163FF1226C0, 16 bytes long.
Data: < c > A8 E4 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000163FF122BC0, 16 bytes long.
Data: < c > 80 E4 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000163FF122350, 16 bytes long.
Data: <X c > 58 E4 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000163FF122E90, 16 bytes long.
Data: <0 c > 30 E4 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000163FF122300, 16 bytes long.
Data: < c > 08 E4 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000163FF11D2C0, 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 0x00000163FF122990, 16 bytes long.
Data: < c > E0 E3 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000163FF11E3E0, 320 bytes long.
Data: < ) c c > 90 29 12 FF 63 01 00 00 C0 D2 11 FF 63 01 00 00
{281} normal block at 0x00000163FF122F80, 16 bytes long.
Data: < 5 c > 00 35 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000163FF122B70, 16 bytes long.
Data: < 4 c > D8 34 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000163FF11D260, 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 0x00000163FF123250, 16 bytes long.
Data: < 4 c > B0 34 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000163FF11C7E0, 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 0x00000163FF122B20, 16 bytes long.
Data: < 3 c > F8 33 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000163FF122E40, 16 bytes long.
Data: < 3 c > D0 33 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000163FF1229E0, 16 bytes long.
Data: < 3 c > A8 33 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000163FF122A80, 16 bytes long.
Data: < 3 c > 80 33 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000163FF123200, 16 bytes long.
Data: <X3 c > 58 33 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000163FF122940, 16 bytes long.
Data: <03 c > 30 33 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000163FF122F30, 16 bytes long.
Data: <0 c > 30 E9 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000163FF11E930, 40 bytes long.
Data: <0/ c ` c > 30 2F 12 FF 63 01 00 00 60 EB 11 FF 63 01 00 00
{267} normal block at 0x00000163FF122710, 16 bytes long.
Data: < 3 c > 10 33 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000163FF1228A0, 16 bytes long.
Data: < 2 c > E8 32 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000163FF11C780, 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 0x00000163FF122670, 16 bytes long.
Data: < 2 c > C0 32 12 FF 63 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000163FF1232C0, 992 bytes long.
Data: <p& c c > 70 26 12 FF 63 01 00 00 80 C7 11 FF 63 01 00 00
{99} normal block at 0x00000163FF11CF60, 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 0x00000163FF10E9E0, 16 bytes long.
Data: < c > 90 E6 11 FF 63 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x00000163FF11E690, 40 bytes long.
Data: < c ` c > E0 E9 10 FF 63 01 00 00 60 CF 11 FF 63 01 00 00
{74} normal block at 0x00000163FF10F0C0, 16 bytes long.
Data: < z > 80 EA 17 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000163FF10E990, 16 bytes long.
Data: <@ z > 40 E9 17 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000163FF10EA80, 16 bytes long.
Data: < W z > F8 57 14 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000163FF10E940, 16 bytes long.
Data: < W z > D8 57 14 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000163FF10EE90, 16 bytes long.
Data: <P z > 50 04 14 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000163FF10F250, 16 bytes long.
Data: <0 z > 30 04 14 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000163FF10ECB0, 16 bytes long.
Data: < z > E0 02 14 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000163FF10EC10, 16 bytes long.
Data: < z > 10 04 14 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000163FF10E8F0, 16 bytes long.
Data: <p z > 70 04 14 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000163FF10E8A0, 16 bytes long.
Data: < z > 18 C0 12 7A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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