Task 38642633
| Name | p38_3_A29_A01_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND9709_0 |
| Workunit | 31589317 |
| Created | 6 May 2026, 17:28:08 UTC |
| Sent | 6 May 2026, 17:28:14 UTC |
| Report deadline | 11 May 2026, 17:28:14 UTC |
| Received | 7 May 2026, 18:48:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617005 |
| Run time | 9 hours 31 min 36 sec |
| CPU time | 8 hours 47 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,205.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 650.55 MB |
| Peak swap size | 2.23 GB |
| Peak disk usage | 3.39 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:25:12 (19408): wrapper (7.9.26016): starting
11:25:12 (19408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
11:25:39 (19408): Library/usr/bin/tar.exe exited; CPU time 0.046875
11:25:39 (19408): 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 'D:\BOINC\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 'D:\BOINC\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.
17:02:18 (9560): wrapper (7.9.26016): starting
17:02:18 (9560): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« D:\BOINC\slots\1\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:44:38 (9560): C:/Windows/system32/cmd.exe exited; CPU time 15842.921875
21:44:38 (9560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 192301920 bytes.
Dumping objects ->
{1876} normal block at 0x00000222DE3C1370, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1865} normal block at 0x00000222DE3BC2A0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1854} normal block at 0x00000222DE3BBCA0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1843} normal block at 0x00000222DE3BBE20, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1832} normal block at 0x00000222DE3BC120, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1801} normal block at 0x00000222DE3C1300, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1790} normal block at 0x00000222DE3B9A80, 200 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) : {1787} normal block at 0x00000222DE3C37A0, 8 bytes long.
Data: < 8 " > 00 00 38 DE 22 02 00 00
{1032} normal block at 0x00000222DE3B9310, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{297} normal block at 0x00000222DE3C2E40, 8 bytes long.
Data: <@B< " > 40 42 3C DE 22 02 00 00
{288} normal block at 0x00000222DE3A5EB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x00000222DE3C39D0, 16 bytes long.
Data: <HA< " > 48 41 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000222DE3C3980, 16 bytes long.
Data: < A< " > 20 41 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000222DE3BBA60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x00000222DE3C38E0, 16 bytes long.
Data: < @< " > F8 40 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000222DE3C2DF0, 16 bytes long.
Data: < @< " > D0 40 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000222DE3C2DA0, 16 bytes long.
Data: < @< " > A8 40 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000222DE3C3520, 16 bytes long.
Data: < @< " > 80 40 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000222DE3C1290, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x00000222DE3C3110, 16 bytes long.
Data: <H^: " > 48 5E 3A DE 22 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000222DE3BBC40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x00000222DE3C32A0, 16 bytes long.
Data: < ^: " > 20 5E 3A DE 22 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000222DE3C3A70, 16 bytes long.
Data: < ]: " > F8 5D 3A DE 22 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000222DE3C2F30, 16 bytes long.
Data: < ]: " > D0 5D 3A DE 22 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000222DE3C34D0, 16 bytes long.
Data: < ]: " > A8 5D 3A DE 22 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000222DE3C3340, 16 bytes long.
Data: < ]: " > 80 5D 3A DE 22 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000222DE3C3390, 16 bytes long.
Data: <X]: " > 58 5D 3A DE 22 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000222DE3BC060, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x00000222DE3C33E0, 16 bytes long.
Data: <0]: " > 30 5D 3A DE 22 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000222DE3A5D30, 320 bytes long.
Data: < 3< " ` ; " > E0 33 3C DE 22 02 00 00 60 C0 3B DE 22 02 00 00
{267} normal block at 0x00000222DE3C3890, 16 bytes long.
Data: <`@< " > 60 40 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000222DE3C2FD0, 16 bytes long.
Data: <8@< " > 38 40 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000222DE3BC4E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x00000222DE3C36B0, 16 bytes long.
Data: < @< " > 10 40 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000222DE3BBA00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x00000222DE3C3610, 16 bytes long.
Data: <X?< " > 58 3F 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000222DE3C3930, 16 bytes long.
Data: <0?< " > 30 3F 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000222DE3C30C0, 16 bytes long.
Data: < ?< " > 08 3F 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000222DE3C3AC0, 16 bytes long.
Data: < >< " > E0 3E 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000222DE3C3160, 16 bytes long.
Data: < >< " > B8 3E 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000222DE3C3660, 16 bytes long.
Data: < >< " > 90 3E 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000222DE3C2EE0, 16 bytes long.
Data: <` < " > 60 17 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000222DE3C1760, 40 bytes long.
Data: < .< " < " > E0 2E 3C DE 22 02 00 00 00 13 3C DE 22 02 00 00
{253} normal block at 0x00000222DE3C3480, 16 bytes long.
Data: <p>< " > 70 3E 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000222DE3C2D50, 16 bytes long.
Data: <H>< " > 48 3E 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000222DE3BC660, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x00000222DE3C31B0, 16 bytes long.
Data: < >< " > 20 3E 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x00000222DE3C3E20, 992 bytes long.
Data: < 1< " ` ; " > B0 31 3C DE 22 02 00 00 60 C6 3B DE 22 02 00 00
{85} normal block at 0x00000222DE3BBB80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x00000222DE3B6BB0, 16 bytes long.
Data: <0 < " > 30 15 3C DE 22 02 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x00000222DE3C1530, 40 bytes long.
Data: < k; " ; " > B0 6B 3B DE 22 02 00 00 80 BB 3B DE 22 02 00 00
{62} normal block at 0x00000222DE3B73D0, 16 bytes long.
Data: < > 80 EA E0 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000222DE3B77E0, 16 bytes long.
Data: <@ > 40 E9 E0 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000222DE3B6C00, 16 bytes long.
Data: < W > F8 57 DD CE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000222DE3B7A10, 16 bytes long.
Data: < W > D8 57 DD CE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000222DE3B79C0, 16 bytes long.
Data: <P > 50 04 DD CE F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000222DE3B7970, 16 bytes long.
Data: <0 > 30 04 DD CE F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000222DE3B7790, 16 bytes long.
Data: < > E0 02 DD CE F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000222DE3B6F20, 16 bytes long.
Data: < > 10 04 DD CE F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000222DE3B7510, 16 bytes long.
Data: <p > 70 04 DD CE F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000222DE3B7920, 16 bytes long.
Data: < > 18 C0 DB CE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra