Task 38637940
| Name | p38_3_A27_A22_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND3178_0 |
| Workunit | 31585842 |
| Created | 29 Apr 2026, 22:46:09 UTC |
| Sent | 29 Apr 2026, 22:46:12 UTC |
| Report deadline | 4 May 2026, 22:46:12 UTC |
| Received | 30 Apr 2026, 9:10:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 557874 |
| Run time | 4 hours 17 min 52 sec |
| CPU time | 4 hours 17 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,157.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 643.59 MB |
| Peak swap size | 3.73 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:53:43 (24312): wrapper (7.9.26016): starting
17:53:43 (24312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
17:53:44 (24312): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:53:44 (24312): 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) : {3835292} normal block at 0x000002B32E5B79A0, 8 bytes long.
Data: < / > 00 00 E9 2F B3 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833988} normal block at 0x000002B3301A40F0, 1080 bytes long.
Data: < Y 8 > B4 59 00 00 CD CD CD CD 38 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000002B32E5C1C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:55:46 (11164): wrapper (7.9.26016): starting
21:55:46 (11164): 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.
23:39:39 (18228): wrapper (7.9.26016): starting
23:39:39 (18228): 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
04:10:14 (18228): C:/Windows/system32/cmd.exe exited; CPU time 15472.328125
04:10:14 (18228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 306133319 bytes.
Dumping objects ->
{3850064} normal block at 0x000001BEF32C1090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850053} normal block at 0x000001BEF32C1640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850042} normal block at 0x000001BEF32C0D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850031} normal block at 0x000001BEF32C15D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850020} normal block at 0x000001BEF32C1020, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849989} normal block at 0x000001BEF33B5330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849978} normal block at 0x000001BEF33CCC50, 85 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) : {3849975} normal block at 0x000001BEF1848B30, 8 bytes long.
Data: < ñ¾ > 00 00 7F F1 BE 01 00 00
{3849309} normal block at 0x000001BEF33CCBB0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848672} normal block at 0x000001BEF18492B0, 8 bytes long.
Data: <@[Aó¾ > 40 5B 41 F3 BE 01 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001BEF184FAA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001BEF183C270, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{310} normal block at 0x000001BEF1853950, 16 bytes long.
Data: < \…ñ¾ > 88 5C 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001BEF1853A40, 16 bytes long.
Data: <`\…ñ¾ > 60 5C 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001BEF184DFF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{307} normal block at 0x000001BEF1853B30, 16 bytes long.
Data: <8\…ñ¾ > 38 5C 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001BEF18536D0, 16 bytes long.
Data: < \…ñ¾ > 10 5C 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001BEF1853810, 16 bytes long.
Data: <è[…ñ¾ > E8 5B 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001BEF1853680, 16 bytes long.
Data: <À[…ñ¾ > C0 5B 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001BEF184E160, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{302} normal block at 0x000001BEF18544E0, 16 bytes long.
Data: < Ôƒñ¾ > 98 D4 83 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001BEF184D690, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{300} normal block at 0x000001BEF1854490, 16 bytes long.
Data: <pÔƒñ¾ > 70 D4 83 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BEF1854440, 16 bytes long.
Data: <HÔƒñ¾ > 48 D4 83 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001BEF1854300, 16 bytes long.
Data: < Ôƒñ¾ > 20 D4 83 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BEF1853900, 16 bytes long.
Data: <øÓƒñ¾ > F8 D3 83 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BEF1853D60, 16 bytes long.
Data: <ÐÓƒñ¾ > D0 D3 83 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BEF1853EF0, 16 bytes long.
Data: <¨Óƒñ¾ > A8 D3 83 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BEF184D1B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{292} normal block at 0x000001BEF1853CC0, 16 bytes long.
Data: < Óƒñ¾ > 80 D3 83 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BEF183D380, 320 bytes long.
Data: <À<…ñ¾ °Ñ„ñ¾ > C0 3C 85 F1 BE 01 00 00 B0 D1 84 F1 BE 01 00 00
{290} normal block at 0x000001BEF1853E00, 16 bytes long.
Data: < […ñ¾ > A0 5B 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BEF1854260, 16 bytes long.
Data: <x[…ñ¾ > 78 5B 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BEF184D630, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{287} normal block at 0x000001BEF1854210, 16 bytes long.
Data: <P[…ñ¾ > 50 5B 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BEF184E050, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{285} normal block at 0x000001BEF18535E0, 16 bytes long.
Data: < Z…ñ¾ > 98 5A 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BEF1854170, 16 bytes long.
Data: <pZ…ñ¾ > 70 5A 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BEF1853630, 16 bytes long.
Data: <HZ…ñ¾ > 48 5A 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BEF1854120, 16 bytes long.
Data: < Z…ñ¾ > 20 5A 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BEF18542B0, 16 bytes long.
Data: <øY…ñ¾ > F8 59 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BEF18540D0, 16 bytes long.
Data: <ÐY…ñ¾ > D0 59 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BEF1854030, 16 bytes long.
Data: <`è„ñ¾ > 60 E8 84 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BEF184E860, 40 bytes long.
Data: <0@…ñ¾ 0S;ó¾ > 30 40 85 F1 BE 01 00 00 30 53 3B F3 BE 01 00 00
{276} normal block at 0x000001BEF1853D10, 16 bytes long.
Data: <°Y…ñ¾ > B0 59 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BEF1854350, 16 bytes long.
Data: < Y…ñ¾ > 88 59 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BEF184D210, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{273} normal block at 0x000001BEF1853F90, 16 bytes long.
Data: <`Y…ñ¾ > 60 59 85 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BEF1855960, 992 bytes long.
Data: < ?…ñ¾ Ò„ñ¾ > 90 3F 85 F1 BE 01 00 00 10 D2 84 F1 BE 01 00 00
{108} normal block at 0x000001BEF184D2D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{107} normal block at 0x000001BEF1848900, 16 bytes long.
Data: < ç„ñ¾ > 80 E7 84 F1 BE 01 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001BEF184E780, 40 bytes long.
Data: < ‰„ñ¾ ÐÒ„ñ¾ > 00 89 84 F1 BE 01 00 00 D0 D2 84 F1 BE 01 00 00
{85} normal block at 0x000001BEF1848D60, 16 bytes long.
Data: < ê‰Ïö > 80 EA 89 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001BEF1849350, 16 bytes long.
Data: <@é‰Ïö > 40 E9 89 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001BEF1848630, 16 bytes long.
Data: <øW†Ïö > F8 57 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001BEF1849260, 16 bytes long.
Data: <ØW†Ïö > D8 57 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001BEF1848D10, 16 bytes long.
Data: <P †Ïö > 50 04 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001BEF1848860, 16 bytes long.
Data: <0 †Ïö > 30 04 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001BEF1848720, 16 bytes long.
Data: <à †Ïö > E0 02 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001BEF1848E50, 16 bytes long.
Data: < †Ïö > 10 04 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001BEF1848AE0, 16 bytes long.
Data: <p †Ïö > 70 04 86 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001BEF1848CC0, 16 bytes long.
Data: < À„Ïö > 18 C0 84 CF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra