Task 38620707
| Name | p38_2_A26_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND6662_0 |
| Workunit | 31571828 |
| Created | 19 Apr 2026, 11:26:52 UTC |
| Sent | 19 Apr 2026, 11:26:57 UTC |
| Report deadline | 24 Apr 2026, 11:26:57 UTC |
| Received | 21 Apr 2026, 17:43:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594224 |
| Run time | 13 hours 0 min 54 sec |
| CPU time | 12 hours 22 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,879.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 607.05 MB |
| Peak swap size | 2.27 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:19:12 (7524): wrapper (7.9.26016): starting
13:19:12 (7524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
13:19:15 (7524): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:19:15 (7524): 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.
15:07:54 (8492): wrapper (7.9.26016): starting
15:07:54 (8492): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x00000153459C1B20, 8 bytes long.
Data: < ES > 00 00 93 45 53 01 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x00000153459C2D20, 1080 bytes long.
Data: <d! H > 64 21 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
09:51:33 (2768): wrapper (7.9.26016): starting
09:51:33 (2768): 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
19:42:13 (2768): C:/Windows/system32/cmd.exe exited; CPU time 33498.421875
19:42:13 (2768): 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: 345787464 bytes.
Dumping objects ->
{1541} normal block at 0x000001BFB048A580, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001BFB048A4A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000001BFB048A190, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000001BFB048A120, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000001BFB0489EF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000001BFB047A510, 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) : {1453} normal block at 0x000001BFB0492570, 8 bytes long.
Data: < @ > 00 00 40 B0 BF 01 00 00
{300} normal block at 0x000001BFB0492520, 8 bytes long.
Data: <p-I > 70 2D 49 B0 BF 01 00 00
{291} normal block at 0x000001BFB0475A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001BFB0491B70, 16 bytes long.
Data: <x,I > 78 2C 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BFB04924D0, 16 bytes long.
Data: <P,I > 50 2C 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BFB048CCC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001BFB04928E0, 16 bytes long.
Data: <(,I > 28 2C 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BFB0491C10, 16 bytes long.
Data: < ,I > 00 2C 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BFB0492340, 16 bytes long.
Data: < +I > D8 2B 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BFB0491DA0, 16 bytes long.
Data: < +I > B0 2B 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BFB048A5F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001BFB0491990, 16 bytes long.
Data: < YG > E8 59 47 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BFB048D0E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001BFB0491D50, 16 bytes long.
Data: < YG > C0 59 47 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BFB0491CB0, 16 bytes long.
Data: < YG > 98 59 47 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BFB0492390, 16 bytes long.
Data: <pYG > 70 59 47 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BFB04921B0, 16 bytes long.
Data: <HYG > 48 59 47 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BFB0492160, 16 bytes long.
Data: < YG > 20 59 47 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BFB0492840, 16 bytes long.
Data: < XG > F8 58 47 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BFB048CEA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001BFB04927F0, 16 bytes long.
Data: < XG > D0 58 47 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BFB04758D0, 320 bytes long.
Data: < 'I H > F0 27 49 B0 BF 01 00 00 A0 CE 48 B0 BF 01 00 00
{270} normal block at 0x000001BFB0491B20, 16 bytes long.
Data: < +I > 90 2B 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BFB0491D00, 16 bytes long.
Data: <h+I > 68 2B 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BFB048CAE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001BFB0491EE0, 16 bytes long.
Data: <@+I > 40 2B 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BFB048CC00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001BFB0491C60, 16 bytes long.
Data: < *I > 88 2A 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BFB0492070, 16 bytes long.
Data: <`*I > 60 2A 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BFB04922F0, 16 bytes long.
Data: <8*I > 38 2A 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BFB04922A0, 16 bytes long.
Data: < *I > 10 2A 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BFB0492110, 16 bytes long.
Data: < )I > E8 29 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BFB0492020, 16 bytes long.
Data: < )I > C0 29 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BFB0492750, 16 bytes long.
Data: < H > 10 A5 48 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BFB048A510, 40 bytes long.
Data: <P'I G > 50 27 49 B0 BF 01 00 00 10 A5 47 B0 BF 01 00 00
{256} normal block at 0x000001BFB04923E0, 16 bytes long.
Data: < )I > A0 29 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001BFB0491E90, 16 bytes long.
Data: <x)I > 78 29 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BFB048CE40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001BFB0491E40, 16 bytes long.
Data: <P)I > 50 29 49 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001BFB0492950, 992 bytes long.
Data: <@ I @ H > 40 1E 49 B0 BF 01 00 00 40 CE 48 B0 BF 01 00 00
{88} normal block at 0x000001BFB048C6C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001BFB0486010, 16 bytes long.
Data: <0 H > 30 A4 48 B0 BF 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001BFB048A430, 40 bytes long.
Data: < `H H > 10 60 48 B0 BF 01 00 00 C0 C6 48 B0 BF 01 00 00
{65} normal block at 0x000001BFB0485340, 16 bytes long.
Data: < ' > 80 EA F9 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BFB0485D90, 16 bytes long.
Data: <@ ' > 40 E9 F9 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BFB04856B0, 16 bytes long.
Data: < W ' > F8 57 F6 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BFB0485520, 16 bytes long.
Data: < W ' > D8 57 F6 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BFB0485C00, 16 bytes long.
Data: <P ' > 50 04 F6 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BFB0485840, 16 bytes long.
Data: <0 ' > 30 04 F6 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BFB0485CF0, 16 bytes long.
Data: < ' > E0 02 F6 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BFB04851B0, 16 bytes long.
Data: < ' > 10 04 F6 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BFB0485ED0, 16 bytes long.
Data: <p ' > 70 04 F6 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001BFB0485BB0, 16 bytes long.
Data: < ' > 18 C0 F4 27 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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