Task 38619993
| Name | p38_2_A16_A02_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND9717_0 |
| Workunit | 31571278 |
| Created | 19 Apr 2026, 4:06:09 UTC |
| Sent | 19 Apr 2026, 4:06:12 UTC |
| Report deadline | 24 Apr 2026, 4:06:12 UTC |
| Received | 19 Apr 2026, 9:26:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648183 |
| Run time | 4 hours 25 min 5 sec |
| CPU time | 4 hours 25 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,863.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 699.86 MB |
| Peak swap size | 6.92 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:07:47 (14524): wrapper (7.9.26016): starting
00:07:47 (14524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
run.bat
run.sh
00:07:48 (14524): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:07:48 (14524): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x000001CCE58EDBD0, 8 bytes long.
Data: < > 00 00 D9 E5 CC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001CCE7752FE0, 1080 bytes long.
Data: < o > BC 6F 00 00 CD CD CD CD EC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CCE58E1750, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:20:14 (10424): wrapper (7.9.26016): starting
04:20:14 (10424): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
05:25:59 (10424): C:/Windows/system32/cmd.exe exited; CPU time 4019.203125
05:25:59 (10424): 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: 64021732 bytes.
Dumping objects ->
{1534} normal block at 0x0000019949A51040, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x0000019949A51200, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x0000019949A51190, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1501} normal block at 0x0000019949A51120, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x0000019949A50FD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1459} normal block at 0x0000019949A3F3C0, 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) : {1446} normal block at 0x0000019949A56700, 8 bytes long.
Data: < I > 00 00 FD 49 99 01 00 00
{307} normal block at 0x0000019949A56660, 8 bytes long.
Data: < Q I > A0 51 A5 49 99 01 00 00
{298} normal block at 0x0000019949A42210, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000019949A56610, 16 bytes long.
Data: < j I > E8 6A A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019949A55E90, 16 bytes long.
Data: < j I > C0 6A A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019949A4F830, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000019949A56520, 16 bytes long.
Data: < j I > 98 6A A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019949A56480, 16 bytes long.
Data: <pj I > 70 6A A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019949A56430, 16 bytes long.
Data: <Hj I > 48 6A A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019949A55AD0, 16 bytes long.
Data: < j I > 20 6A A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019949A50F60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000019949A560C0, 16 bytes long.
Data: <X I > 58 08 A4 49 99 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019949A4F650, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000019949A563E0, 16 bytes long.
Data: <0 I > 30 08 A4 49 99 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019949A559E0, 16 bytes long.
Data: < I > 08 08 A4 49 99 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019949A56070, 16 bytes long.
Data: < I > E0 07 A4 49 99 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019949A56390, 16 bytes long.
Data: < I > B8 07 A4 49 99 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019949A565C0, 16 bytes long.
Data: < I > 90 07 A4 49 99 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019949A56200, 16 bytes long.
Data: <h I > 68 07 A4 49 99 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019949A4F590, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000019949A55A30, 16 bytes long.
Data: <@ I > 40 07 A4 49 99 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019949A40740, 320 bytes long.
Data: <0Z I I > 30 5A A5 49 99 01 00 00 90 F5 A4 49 99 01 00 00
{277} normal block at 0x0000019949A56570, 16 bytes long.
Data: < j I > 00 6A A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019949A55940, 16 bytes long.
Data: < i I > D8 69 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019949A4FE30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000019949A55A80, 16 bytes long.
Data: < i I > B0 69 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019949A4F770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000019949A55EE0, 16 bytes long.
Data: < h I > F8 68 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019949A566B0, 16 bytes long.
Data: < h I > D0 68 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019949A56340, 16 bytes long.
Data: < h I > A8 68 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019949A562F0, 16 bytes long.
Data: < h I > 80 68 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019949A55990, 16 bytes long.
Data: <Xh I > 58 68 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019949A562A0, 16 bytes long.
Data: <0h I > 30 68 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019949A55F30, 16 bytes long.
Data: < I > E0 12 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019949A512E0, 40 bytes long.
Data: <0_ I I > 30 5F A5 49 99 01 00 00 C0 F3 A3 49 99 01 00 00
{263} normal block at 0x0000019949A55D50, 16 bytes long.
Data: < h I > 10 68 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019949A55D00, 16 bytes long.
Data: < g I > E8 67 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019949A4F710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000019949A564D0, 16 bytes long.
Data: < g I > C0 67 A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019949A567C0, 992 bytes long.
Data: < d I I > D0 64 A5 49 99 01 00 00 10 F7 A4 49 99 01 00 00
{95} normal block at 0x0000019949A4F6B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000019949A4D310, 16 bytes long.
Data: < I > F0 0E A5 49 99 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000019949A50EF0, 40 bytes long.
Data: < I I > 10 D3 A4 49 99 01 00 00 B0 F6 A4 49 99 01 00 00
{72} normal block at 0x0000019949A4D220, 16 bytes long.
Data: < > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000019949A4DF90, 16 bytes long.
Data: <@ > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019949A4D810, 16 bytes long.
Data: < W > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019949A4D9A0, 16 bytes long.
Data: < W > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019949A4DF40, 16 bytes long.
Data: <P > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019949A4DE00, 16 bytes long.
Data: <0 > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019949A4DE50, 16 bytes long.
Data: < > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019949A4E030, 16 bytes long.
Data: < > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019949A4D6D0, 16 bytes long.
Data: <p > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019949A4E080, 16 bytes long.
Data: < > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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