Task 38638988
| Name | shp2_A22_A13_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND5548_1 |
| Workunit | 31585910 |
| Created | 30 Apr 2026, 13:11:41 UTC |
| Sent | 30 Apr 2026, 13:11:43 UTC |
| Report deadline | 5 May 2026, 13:11:43 UTC |
| Received | 1 May 2026, 14:50:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616757 |
| Run time | 9 hours 52 min 15 sec |
| CPU time | 9 hours 52 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,215.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 884.01 MB |
| Peak swap size | 13.18 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:11:40 (23316): wrapper (7.9.26016): starting
17:11:40 (23316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
17:11:42 (23316): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:42 (23316): 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\30\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\30\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) : {3835179} normal block at 0x000002228E497F60, 8 bytes long.
Data: < " > 00 00 DF 8F 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000022290191D10, 1080 bytes long.
Data: < [ ` > 0C 5B 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002228E4A22D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:41:56 (17816): wrapper (7.9.26016): starting
06:41:56 (17816): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\30\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1531} normal block at 0x0000027C95183130, 8 bytes long.
Data: < | > 00 00 0D 95 7C 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000027C951844C0, 1080 bytes long.
Data: < H \ > C0 48 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
11:53:25 (5480): wrapper (7.9.26016): starting
11:53:25 (5480): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\30\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:49:58 (5480): C:/Windows/system32/cmd.exe exited; CPU time 17968.984375
16:49:58 (5480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 249684881 bytes.
Dumping objects ->
{1620} normal block at 0x000001B93CD1BED0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1609} normal block at 0x000001B93CD1C4F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x000001B93CD1C250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1587} normal block at 0x000001B93CD1C560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x000001B93CD1C480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1545} normal block at 0x000001B93CD0B750, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x000001B93CD05BA0, 102 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) : {1531} normal block at 0x000001B93CD231E0, 8 bytes long.
Data: < < > 00 00 C9 3C B9 01 00 00
{907} normal block at 0x000001B93CD05A60, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{299} normal block at 0x000001B93CD23F50, 8 bytes long.
Data: < D < > D0 44 D2 3C B9 01 00 00
{290} normal block at 0x000001B93CD1D170, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001B93CD23E60, 16 bytes long.
Data: < C < > D8 43 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B93CD23C80, 16 bytes long.
Data: < C < > B0 43 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B93CD1E0A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001B93CD236E0, 16 bytes long.
Data: < C < > 88 43 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B93CD23730, 16 bytes long.
Data: <`C < > 60 43 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B93CD239B0, 16 bytes long.
Data: <8C < > 38 43 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B93CD23AF0, 16 bytes long.
Data: < C < > 10 43 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B93CD1C020, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001B93CD235F0, 16 bytes long.
Data: < < > 08 D1 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B93CD1D680, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001B93CD23A00, 16 bytes long.
Data: < < > E0 D0 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B93CD23FF0, 16 bytes long.
Data: < < > B8 D0 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B93CD23460, 16 bytes long.
Data: < < > 90 D0 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B93CD23640, 16 bytes long.
Data: <h < > 68 D0 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B93CD238C0, 16 bytes long.
Data: <@ < > 40 D0 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B93CD23690, 16 bytes long.
Data: < < > 18 D0 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B93CD1DC20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001B93CD23D70, 16 bytes long.
Data: < < > F0 CF D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B93CD1CFF0, 320 bytes long.
Data: <p= < < > 70 3D D2 3C B9 01 00 00 20 DC D1 3C B9 01 00 00
{269} normal block at 0x000001B93CD23190, 16 bytes long.
Data: < B < > F0 42 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B93CD23140, 16 bytes long.
Data: < B < > C8 42 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B93CD1D740, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001B93CD23870, 16 bytes long.
Data: < B < > A0 42 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B93CD1DBC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001B93CD23F00, 16 bytes long.
Data: < A < > E8 41 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B93CD23FA0, 16 bytes long.
Data: < A < > C0 41 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B93CD23BE0, 16 bytes long.
Data: < A < > 98 41 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B93CD233C0, 16 bytes long.
Data: <pA < > 70 41 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B93CD23B90, 16 bytes long.
Data: <HA < > 48 41 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B93CD235A0, 16 bytes long.
Data: < A < > 20 41 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B93CD23AA0, 16 bytes long.
Data: < < > 10 C4 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B93CD1C410, 40 bytes long.
Data: < : < P < > A0 3A D2 3C B9 01 00 00 50 B7 D0 3C B9 01 00 00
{255} normal block at 0x000001B93CD23E10, 16 bytes long.
Data: < A < > 00 41 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B93CD23EB0, 16 bytes long.
Data: < @ < > D8 40 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B93CD1DF20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001B93CD23550, 16 bytes long.
Data: < @ < > B0 40 D2 3C B9 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001B93CD240B0, 992 bytes long.
Data: <P5 < < > 50 35 D2 3C B9 01 00 00 20 DF D1 3C B9 01 00 00
{87} normal block at 0x000001B93CD1D260, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001B93CD17DE0, 16 bytes long.
Data: < < > C0 C2 D1 3C B9 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001B93CD1C2C0, 40 bytes long.
Data: < } < ` < > E0 7D D1 3C B9 01 00 00 60 D2 D1 3C B9 01 00 00
{64} normal block at 0x000001B93CD17610, 16 bytes long.
Data: < Y > 80 EA 00 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B93CD17A20, 16 bytes long.
Data: <@ Y > 40 E9 00 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B93CD17930, 16 bytes long.
Data: < W X > F8 57 FD 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B93CD17CF0, 16 bytes long.
Data: < W X > D8 57 FD 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B93CD17840, 16 bytes long.
Data: <P X > 50 04 FD 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B93CD17C00, 16 bytes long.
Data: <0 X > 30 04 FD 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B93CD17D90, 16 bytes long.
Data: < X > E0 02 FD 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B93CD17D40, 16 bytes long.
Data: < X > 10 04 FD 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B93CD17C50, 16 bytes long.
Data: <p X > 70 04 FD 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001B93CD18010, 16 bytes long.
Data: < X > 18 C0 FB 58 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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