Task 38621458
| Name | p38_2_A16_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND2373_1 |
| Workunit | 31572255 |
| Created | 20 Apr 2026, 9:40:41 UTC |
| Sent | 20 Apr 2026, 9:40:44 UTC |
| Report deadline | 25 Apr 2026, 9:40:44 UTC |
| Received | 22 Apr 2026, 6:34:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 391421 |
| Run time | 10 hours 17 min 49 sec |
| CPU time | 10 hours 10 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,034.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 605.56 MB |
| Peak swap size | 5.19 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:11:23 (25544): wrapper (7.9.26016): starting
08:11:23 (25544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
08:11:25 (25544): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:11:25 (25544): 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:\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 'D:\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.
22:16:46 (28128): wrapper (7.9.26016): starting
22:16:46 (28128): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
08:33:39 (28128): C:/Windows/system32/cmd.exe exited; CPU time 36659.890625
08:33:39 (28128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 684334428 bytes.
Dumping objects ->
{1801} normal block at 0x000001E7E9617850, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x000001E7E9617AF0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1779} normal block at 0x000001E7E9617930, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1768} normal block at 0x000001E7E9617CB0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1757} normal block at 0x000001E7E9617C40, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1726} normal block at 0x000001E7E9600050, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1713} normal block at 0x000001E7E9615180, 8 bytes long.
Data: < ^ > 00 00 5E E9 E7 01 00 00
{301} normal block at 0x000001E7E9614B90, 8 bytes long.
Data: <@aa > 40 61 61 E9 E7 01 00 00
{292} normal block at 0x000001E7E9602350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001E7E9614E60, 16 bytes long.
Data: <H`a > 48 60 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E7E96149B0, 16 bytes long.
Data: < `a > 20 60 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E7E9610DA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001E7E9614D20, 16 bytes long.
Data: < _a > F8 5F 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E7E9614CD0, 16 bytes long.
Data: < _a > D0 5F 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E7E9615310, 16 bytes long.
Data: < _a > A8 5F 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E7E96157C0, 16 bytes long.
Data: < _a > 80 5F 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E7E95FE760, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001E7E9615590, 16 bytes long.
Data: <X _ > 58 FC 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E7E9610F80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001E7E9615540, 16 bytes long.
Data: <0 _ > 30 FC 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E7E9615630, 16 bytes long.
Data: < _ > 08 FC 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E7E9615220, 16 bytes long.
Data: < _ > E0 FB 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E7E9614DC0, 16 bytes long.
Data: < _ > B8 FB 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E7E9614C80, 16 bytes long.
Data: < _ > 90 FB 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E7E96156D0, 16 bytes long.
Data: <h _ > 68 FB 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E7E9610A40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001E7E9614C30, 16 bytes long.
Data: <@ _ > 40 FB 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E7E95FFB40, 320 bytes long.
Data: <0La @ a > 30 4C 61 E9 E7 01 00 00 40 0A 61 E9 E7 01 00 00
{271} normal block at 0x000001E7E9614960, 16 bytes long.
Data: <`_a > 60 5F 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E7E9614EB0, 16 bytes long.
Data: <8_a > 38 5F 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E7E9610F20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001E7E9614BE0, 16 bytes long.
Data: < _a > 10 5F 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E7E9611820, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001E7E9614B40, 16 bytes long.
Data: <X^a > 58 5E 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E7E96154F0, 16 bytes long.
Data: <0^a > 30 5E 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E7E96150E0, 16 bytes long.
Data: < ^a > 08 5E 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E7E96154A0, 16 bytes long.
Data: < ]a > E0 5D 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E7E9615450, 16 bytes long.
Data: < ]a > B8 5D 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E7E9614F50, 16 bytes long.
Data: < ]a > 90 5D 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E7E9614A50, 16 bytes long.
Data: < _ > D0 E7 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E7E95FE7D0, 40 bytes long.
Data: <PJa P ` > 50 4A 61 E9 E7 01 00 00 50 00 60 E9 E7 01 00 00
{257} normal block at 0x000001E7E9615680, 16 bytes long.
Data: <p]a > 70 5D 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E7E9614A00, 16 bytes long.
Data: <H]a > 48 5D 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E7E96111C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001E7E96155E0, 16 bytes long.
Data: < ]a > 20 5D 61 E9 E7 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E7E9615D20, 992 bytes long.
Data: < Ua a > E0 55 61 E9 E7 01 00 00 C0 11 61 E9 E7 01 00 00
{89} normal block at 0x000001E7E9610D40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001E7E960DE00, 16 bytes long.
Data: < _ > E0 C8 5F E9 E7 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E7E95FC8E0, 40 bytes long.
Data: < ` @ a > 00 DE 60 E9 E7 01 00 00 40 0D 61 E9 E7 01 00 00
{66} normal block at 0x000001E7E960E080, 16 bytes long.
Data: < Z > 80 EA 5A C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E7E960DF90, 16 bytes long.
Data: <@ Z > 40 E9 5A C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E7E960D6D0, 16 bytes long.
Data: < WW > F8 57 57 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E7E960D630, 16 bytes long.
Data: < WW > D8 57 57 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E7E960E120, 16 bytes long.
Data: <P W > 50 04 57 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E7E960D7C0, 16 bytes long.
Data: <0 W > 30 04 57 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E7E960D900, 16 bytes long.
Data: < W > E0 02 57 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E7E960E030, 16 bytes long.
Data: < W > 10 04 57 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E7E960DF40, 16 bytes long.
Data: <p W > 70 04 57 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E7E960DB80, 16 bytes long.
Data: < U > 18 C0 55 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra