Task 38599590
| Name | p38_A05_A13_r0_2-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND1427_3 |
| Workunit | 31554286 |
| Created | 8 Apr 2026, 19:10:34 UTC |
| Sent | 8 Apr 2026, 19:10:43 UTC |
| Report deadline | 13 Apr 2026, 19:10:43 UTC |
| Received | 12 Apr 2026, 13:59:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625666 |
| Run time | 6 hours 56 min 43 sec |
| CPU time | 6 hours 50 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,205.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 671.26 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 3.40 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:44:34 (22772): wrapper (7.9.26016): starting
07:44:35 (22772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
07:44:46 (22772): Library/usr/bin/tar.exe exited; CPU time 0.156250
07:44:46 (22772): 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 'G:\BOINC\DATA\slots\1\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 'G:\BOINC\DATA\slots\1\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) : {3835202} normal block at 0x0000025861947720, 8 bytes long.
Data: < aX > 00 00 91 61 58 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000025863687800, 1080 bytes long.
Data: < 5 > EC 35 00 00 CD CD CD CD 80 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000025861950AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:44:27 (35156): wrapper (7.9.26016): starting
10:44:27 (35156): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\BOINC\DATA\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1545} normal block at 0x000001896B652290, 8 bytes long.
Data: < m > 00 00 01 6D 89 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001896B6540D0, 1080 bytes long.
Data: <P| D > 50 7C 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
07:10:25 (1152): wrapper (7.9.26016): starting
07:10:25 (1152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\BOINC\DATA\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:58:14 (1152): C:/Windows/system32/cmd.exe exited; CPU time 6325.015625
08:58:14 (1152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 147031652 bytes.
Dumping objects ->
{1634} normal block at 0x000001F5103BD820, 48 bytes long.
Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41
{1623} normal block at 0x000001F5103BBE20, 32 bytes long.
Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41
{1612} normal block at 0x000001F5103BBD60, 32 bytes long.
Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54
{1601} normal block at 0x000001F5103BC3C0, 32 bytes long.
Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41
{1590} normal block at 0x000001F5103BC360, 32 bytes long.
Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C
{1559} normal block at 0x000001F5103BD970, 48 bytes long.
Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41
{1548} normal block at 0x000001F5103ABFF0, 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) : {1545} normal block at 0x000001F5103C2240, 8 bytes long.
Data: < 5 > 00 00 35 10 F5 01 00 00
{917} normal block at 0x000001F5103ABF50, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x000001F5103C21F0, 8 bytes long.
Data: < @< > D0 40 3C 10 F5 01 00 00
{299} normal block at 0x000001F5103A60D0, 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 0x000001F5103C22E0, 16 bytes long.
Data: < ?< > D8 3F 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F5103C2290, 16 bytes long.
Data: < ?< > B0 3F 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F5103BBDC0, 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 0x000001F5103C2560, 16 bytes long.
Data: < ?< > 88 3F 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F5103C2010, 16 bytes long.
Data: <`?< > 60 3F 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F5103C2470, 16 bytes long.
Data: <8?< > 38 3F 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F5103C21A0, 16 bytes long.
Data: < ?< > 10 3F 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F5103BD9E0, 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 0x000001F5103C2650, 16 bytes long.
Data: <h`: > 68 60 3A 10 F5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F5103BC1E0, 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 0x000001F5103C1F20, 16 bytes long.
Data: <@`: > 40 60 3A 10 F5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F5103C2510, 16 bytes long.
Data: < `: > 18 60 3A 10 F5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F5103C1FC0, 16 bytes long.
Data: < _: > F0 5F 3A 10 F5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F5103C1E30, 16 bytes long.
Data: < _: > C8 5F 3A 10 F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F5103C2150, 16 bytes long.
Data: < _: > A0 5F 3A 10 F5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F5103C1DE0, 16 bytes long.
Data: <x_: > 78 5F 3A 10 F5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F5103BC660, 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 0x000001F5103C20B0, 16 bytes long.
Data: <P_: > 50 5F 3A 10 F5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F5103A5F50, 320 bytes long.
Data: < < ` ; > B0 20 3C 10 F5 01 00 00 60 C6 3B 10 F5 01 00 00
{278} normal block at 0x000001F5103C1CA0, 16 bytes long.
Data: < >< > F0 3E 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F5103C23D0, 16 bytes long.
Data: < >< > C8 3E 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F5103BC600, 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 0x000001F5103C2790, 16 bytes long.
Data: < >< > A0 3E 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F5103BC120, 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 0x000001F5103C26A0, 16 bytes long.
Data: < =< > E8 3D 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F5103C2600, 16 bytes long.
Data: < =< > C0 3D 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F5103C2380, 16 bytes long.
Data: < =< > 98 3D 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F5103C1C00, 16 bytes long.
Data: <p=< > 70 3D 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F5103C24C0, 16 bytes long.
Data: <H=< > 48 3D 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F5103C25B0, 16 bytes long.
Data: < =< > 20 3D 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F5103C1D90, 16 bytes long.
Data: <` ; > 60 DD 3B 10 F5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F5103BDD60, 40 bytes long.
Data: < < p ; > 90 1D 3C 10 F5 01 00 00 70 D9 3B 10 F5 01 00 00
{264} normal block at 0x000001F5103C1CF0, 16 bytes long.
Data: < =< > 00 3D 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F5103C2060, 16 bytes long.
Data: < << > D8 3C 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F5103BBFA0, 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 0x000001F5103C1A70, 16 bytes long.
Data: < << > B0 3C 3C 10 F5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F5103C3CB0, 992 bytes long.
Data: <p < ; > 70 1A 3C 10 F5 01 00 00 A0 BF 3B 10 F5 01 00 00
{96} normal block at 0x000001F5103BBA00, 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 0x000001F5103B7360, 16 bytes long.
Data: < ; > A0 DB 3B 10 F5 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001F5103BDBA0, 40 bytes long.
Data: <`s; ; > 60 73 3B 10 F5 01 00 00 00 BA 3B 10 F5 01 00 00
{73} normal block at 0x000001F5103B7220, 16 bytes long.
Data: < h > 80 EA 68 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F5103B7450, 16 bytes long.
Data: <@ h > 40 E9 68 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F5103B71D0, 16 bytes long.
Data: < We > F8 57 65 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F5103B6B40, 16 bytes long.
Data: < We > D8 57 65 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F5103B7180, 16 bytes long.
Data: <P e > 50 04 65 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F5103B7130, 16 bytes long.
Data: <0 e > 30 04 65 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F5103B7680, 16 bytes long.
Data: < e > E0 02 65 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F5103B6FA0, 16 bytes long.
Data: < e > 10 04 65 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F5103B7590, 16 bytes long.
Data: <p e > 70 04 65 CD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F5103B6F50, 16 bytes long.
Data: < c > 18 C0 63 CD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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