Task 38628627
| Name | MCL1_RE_A25_A34_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND0841_0 |
| Workunit | 31578238 |
| Created | 24 Apr 2026, 20:24:29 UTC |
| Sent | 24 Apr 2026, 20:24:37 UTC |
| Report deadline | 29 Apr 2026, 20:24:37 UTC |
| Received | 25 Apr 2026, 0:28:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651931 |
| Run time | 3 hours 8 min 25 sec |
| CPU time | 3 hours 4 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,305.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 457.79 MB |
| Peak swap size | 6.50 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:31:16 (23236): wrapper (7.9.26016): starting
05:31:16 (23236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A34_0.pdb
QB_A25_A34_0.xml
QB_A25_A34.inpcrd
QB_A25_A34_input.yaml
QB_A25_A34.pdb
QB_A25_A34.prmtop
QB_A25_A34_sys.xml
run.bat
run.sh
05:31:17 (23236): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:31:17 (23236): 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.
05:38:07 (20268): wrapper (7.9.26016): starting
05:38:07 (20268): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1835} normal block at 0x000001DBC65A6600, 8 bytes long.
Data: < > 00 00 08 C8 DB 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001DBC65A6D60, 1080 bytes long.
Data: < N > A0 4E 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
08:38:33 (21776): wrapper (7.9.26016): starting
08:38:33 (21776): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\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
09:27:26 (21776): C:/Windows/system32/cmd.exe exited; CPU time 2858.578125
09:27:26 (21776): 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: 55793626 bytes.
Dumping objects ->
{1923} normal block at 0x000002BD49BD5050, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1912} normal block at 0x000002BD49BD54B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1901} normal block at 0x000002BD49BD5750, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1890} normal block at 0x000002BD49BD50C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1879} normal block at 0x000002BD49BD5600, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1848} normal block at 0x000002BD49BC08B0, 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) : {1835} normal block at 0x000002BD49BD66C0, 8 bytes long.
Data: < J > 00 00 01 4A BD 02 00 00
{308} normal block at 0x000002BD49BD59A0, 8 bytes long.
Data: <@l I > 40 6C BD 49 BD 02 00 00
{299} normal block at 0x000002BD49BC1D10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002BD49BD6440, 16 bytes long.
Data: <Hk I > 48 6B BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002BD49BD5950, 16 bytes long.
Data: < k I > 20 6B BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002BD49BD17D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002BD49BD6080, 16 bytes long.
Data: < j I > F8 6A BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002BD49BD59F0, 16 bytes long.
Data: < j I > D0 6A BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002BD49BD5A90, 16 bytes long.
Data: < j I > A8 6A BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002BD49BD5900, 16 bytes long.
Data: < j I > 80 6A BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002BD49BD5590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002BD49BD5B80, 16 bytes long.
Data: <h I > 68 B5 BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002BD49BD1770, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002BD49BD63A0, 16 bytes long.
Data: <@ I > 40 B5 BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BD49BD6760, 16 bytes long.
Data: < I > 18 B5 BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002BD49BD6030, 16 bytes long.
Data: < I > F0 B4 BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002BD49BD5E50, 16 bytes long.
Data: < I > C8 B4 BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BD49BD6260, 16 bytes long.
Data: < I > A0 B4 BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BD49BD6210, 16 bytes long.
Data: <x I > 78 B4 BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BD49BD1590, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002BD49BD5E00, 16 bytes long.
Data: <P I > 50 B4 BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002BD49BBB450, 320 bytes long.
Data: < ^ I I > 00 5E BD 49 BD 02 00 00 90 15 BD 49 BD 02 00 00
{278} normal block at 0x000002BD49BD5DB0, 16 bytes long.
Data: <`j I > 60 6A BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002BD49BD5D60, 16 bytes long.
Data: <8j I > 38 6A BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BD49BD14D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002BD49BD6120, 16 bytes long.
Data: < j I > 10 6A BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BD49BD1830, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002BD49BD5A40, 16 bytes long.
Data: <Xi I > 58 69 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002BD49BD58B0, 16 bytes long.
Data: <0i I > 30 69 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BD49BD6170, 16 bytes long.
Data: < i I > 08 69 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002BD49BD61C0, 16 bytes long.
Data: < h I > E0 68 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BD49BD5C20, 16 bytes long.
Data: < h I > B8 68 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BD49BD5F40, 16 bytes long.
Data: < h I > 90 68 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BD49BD65D0, 16 bytes long.
Data: < S I > D0 53 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002BD49BD53D0, 40 bytes long.
Data: < e I I > D0 65 BD 49 BD 02 00 00 B0 08 BC 49 BD 02 00 00
{264} normal block at 0x000002BD49BD60D0, 16 bytes long.
Data: <ph I > 70 68 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BD49BD5BD0, 16 bytes long.
Data: <Hh I > 48 68 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BD49BD0F90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002BD49BD5EF0, 16 bytes long.
Data: < h I > 20 68 BD 49 BD 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BD49BD6820, 992 bytes long.
Data: < ^ I I > F0 5E BD 49 BD 02 00 00 90 0F BD 49 BD 02 00 00
{96} normal block at 0x000002BD49BD0F30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002BD49BCD4E0, 16 bytes long.
Data: < I > 10 EF BB 49 BD 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002BD49BBEF10, 40 bytes long.
Data: < I 0 I > E0 D4 BC 49 BD 02 00 00 30 0F BD 49 BD 02 00 00
{71} normal block at 0x000002BD49BCD490, 16 bytes long.
Data: < > 80 EA 87 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002BD49BCDB70, 16 bytes long.
Data: <@ > 40 E9 87 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002BD49BCDB20, 16 bytes long.
Data: < W > F8 57 84 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002BD49BCE110, 16 bytes long.
Data: < W > D8 57 84 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002BD49BCD7B0, 16 bytes long.
Data: <P > 50 04 84 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002BD49BCD5D0, 16 bytes long.
Data: <0 > 30 04 84 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002BD49BCD300, 16 bytes long.
Data: < > E0 02 84 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BD49BCDAD0, 16 bytes long.
Data: < > 10 04 84 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BD49BCE0C0, 16 bytes long.
Data: <p > 70 04 84 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BD49BCD760, 16 bytes long.
Data: < > 18 C0 82 C6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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