Task 38645014
| Name | shp2_A09_A08_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND5760_1 |
| Workunit | 31589237 |
| Created | 11 May 2026, 16:03:59 UTC |
| Sent | 11 May 2026, 16:04:03 UTC |
| Report deadline | 16 May 2026, 16:04:03 UTC |
| Received | 12 May 2026, 16:49:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646856 |
| Run time | 3 hours 47 min 26 sec |
| CPU time | 3 hours 44 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 56,781.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 924.99 MB |
| Peak swap size | 13.38 GB |
| Peak disk usage | 3.77 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:05:25 (2712): wrapper (7.9.26016): starting
01:05:25 (2712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
01:05:27 (2712): Library/usr/bin/tar.exe exited; CPU time 0.031250
01:05:27 (2712): 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 'F:\BOINC\slots\32\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 'F:\BOINC\slots\32\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) : {3835547} normal block at 0x000001C046A5E0E0, 8 bytes long.
Data: < F > 00 00 E2 46 C0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834068} normal block at 0x000001C046A4D7C0, 1080 bytes long.
Data: < 5 > A0 35 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C046A50990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:00:00 (16184): wrapper (7.9.26016): starting
23:00:00 (16184): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\slots\32\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
01:49:31 (16184): C:/Windows/system32/cmd.exe exited; CPU time 9902.390625
01:49:31 (16184): 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: 267036641 bytes.
Dumping objects ->
{1875} normal block at 0x000002B936384D40, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1864} normal block at 0x000002B93637FF60, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1853} normal block at 0x000002B936380140, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1842} normal block at 0x000002B93637FAE0, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1831} normal block at 0x000002B93637FA20, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1800} normal block at 0x000002B9363849C0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1787} normal block at 0x000002B9363864A0, 8 bytes long.
Data: < 6 > 00 00 93 36 B9 02 00 00
{309} normal block at 0x000002B936385DC0, 8 bytes long.
Data: < j86 > 20 6A 38 36 B9 02 00 00
{300} normal block at 0x000002B9363721A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002B936386310, 16 bytes long.
Data: <(i86 > 28 69 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002B936386270, 16 bytes long.
Data: < i86 > 00 69 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002B936380020, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002B9363860E0, 16 bytes long.
Data: < h86 > D8 68 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002B936385FF0, 16 bytes long.
Data: < h86 > B0 68 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B9363856E0, 16 bytes long.
Data: < h86 > 88 68 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B936385E10, 16 bytes long.
Data: <`h86 > 60 68 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B936384800, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002B936386180, 16 bytes long.
Data: < 76 > E8 07 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B93637F9C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002B936385B90, 16 bytes long.
Data: < 76 > C0 07 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B936385D70, 16 bytes long.
Data: < 76 > 98 07 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B936385870, 16 bytes long.
Data: <p 76 > 70 07 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B9363862C0, 16 bytes long.
Data: <H 76 > 48 07 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B936385D20, 16 bytes long.
Data: < 76 > 20 07 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B936386220, 16 bytes long.
Data: < 76 > F8 06 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B9363802C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002B936386090, 16 bytes long.
Data: < 76 > D0 06 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B9363706D0, 320 bytes long.
Data: < `86 86 > 90 60 38 36 B9 02 00 00 C0 02 38 36 B9 02 00 00
{279} normal block at 0x000002B9363861D0, 16 bytes long.
Data: <@h86 > 40 68 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B936385820, 16 bytes long.
Data: < h86 > 18 68 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B93637F7E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002B936385FA0, 16 bytes long.
Data: < g86 > F0 67 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B93637F540, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002B936385F50, 16 bytes long.
Data: <8g86 > 38 67 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B936385690, 16 bytes long.
Data: < g86 > 10 67 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B936385780, 16 bytes long.
Data: < f86 > E8 66 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B9363858C0, 16 bytes long.
Data: < f86 > C0 66 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B936385640, 16 bytes long.
Data: < f86 > 98 66 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B936386130, 16 bytes long.
Data: <pf86 > 70 66 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B936386590, 16 bytes long.
Data: < K86 > F0 4B 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B936384BF0, 40 bytes long.
Data: < e86 I86 > 90 65 38 36 B9 02 00 00 C0 49 38 36 B9 02 00 00
{265} normal block at 0x000002B936386040, 16 bytes long.
Data: <Pf86 > 50 66 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B936385AA0, 16 bytes long.
Data: <(f86 > 28 66 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B93637F720, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002B936385C80, 16 bytes long.
Data: < f86 > 00 66 38 36 B9 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B936386600, 992 bytes long.
Data: < \86 76 > 80 5C 38 36 B9 02 00 00 20 F7 37 36 B9 02 00 00
{97} normal block at 0x000002B93637FBA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002B93637DDB0, 16 bytes long.
Data: < 76 > D0 03 37 36 B9 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002B9363703D0, 40 bytes long.
Data: < 76 76 > B0 DD 37 36 B9 02 00 00 A0 FB 37 36 B9 02 00 00
{72} normal block at 0x000002B93637DA90, 16 bytes long.
Data: < > 80 EA DF BB F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002B93637D270, 16 bytes long.
Data: <@ > 40 E9 DF BB F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B93637E030, 16 bytes long.
Data: < W > F8 57 DC BB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B93637DB30, 16 bytes long.
Data: < W > D8 57 DC BB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B93637D810, 16 bytes long.
Data: <P > 50 04 DC BB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B93637D450, 16 bytes long.
Data: <0 > 30 04 DC BB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B93637D680, 16 bytes long.
Data: < > E0 02 DC BB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B93637D630, 16 bytes long.
Data: < > 10 04 DC BB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B93637D400, 16 bytes long.
Data: <p > 70 04 DC BB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B93637D1D0, 16 bytes long.
Data: < > 18 C0 DA BB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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