Task 38638689
| Name | p38_2_A24_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND2336_0 |
| Workunit | 31586437 |
| Created | 30 Apr 2026, 9:31:28 UTC |
| Sent | 30 Apr 2026, 9:31:33 UTC |
| Report deadline | 5 May 2026, 9:31:33 UTC |
| Received | 6 May 2026, 15:49:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 535578 |
| Run time | 10 hours 15 min 52 sec |
| CPU time | 9 hours 55 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,942.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 572.57 MB |
| Peak swap size | 5.15 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:32:47 (24036): wrapper (7.9.26016): starting
10:32:47 (24036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
10:32:49 (24036): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:32:49 (24036): 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:\Settings\BOINC\slots\13\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:\Settings\BOINC\slots\13\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.
17:02:15 (27048): wrapper (7.9.26016): starting
17:02:15 (27048): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Settings\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:12:14 (27048): C:/Windows/system32/cmd.exe exited; CPU time 4143.671875
18:12:14 (27048): app exit status: 0x16
18:12:14 (27048): called boinc_finish(195)
09:41:11 (29096): wrapper (7.9.26016): starting
09:41:11 (29096): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Settings\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
14:00:46 (26696): wrapper (7.9.26016): starting
14:00:46 (26696): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Settings\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
10:31:55 (24980): wrapper (7.9.26016): starting
10:31:55 (24980): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Settings\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:43:10 (24980): C:/Windows/system32/cmd.exe exited; CPU time 18482.218750
15:43:10 (24980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
358 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: 376217243 bytes.
Dumping objects ->
{1624} normal block at 0x0000023A6A891790, 48 bytes long.
Data: <PATH=G:\Settings> 50 41 54 48 3D 47 3A 5C 53 65 74 74 69 6E 67 73
{1613} normal block at 0x0000023A6A890D80, 32 bytes long.
Data: <HOME=G:\Settings> 48 4F 4D 45 3D 47 3A 5C 53 65 74 74 69 6E 67 73
{1602} normal block at 0x0000023A6A890F00, 32 bytes long.
Data: <TMP=G:\Settings\> 54 4D 50 3D 47 3A 5C 53 65 74 74 69 6E 67 73 5C
{1591} normal block at 0x0000023A6A890EA0, 32 bytes long.
Data: <TEMP=G:\Settings> 54 45 4D 50 3D 47 3A 5C 53 65 74 74 69 6E 67 73
{1580} normal block at 0x0000023A6A8915D0, 48 bytes long.
Data: <TMPDIR=G:\Settin> 54 4D 50 44 49 52 3D 47 3A 5C 53 65 74 74 69 6E
{1549} normal block at 0x0000023A6A891330, 48 bytes long.
Data: <PATH=G:\Settings> 50 41 54 48 3D 47 3A 5C 53 65 74 74 69 6E 67 73
{1538} normal block at 0x0000023A6A888390, 83 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) : {1535} normal block at 0x0000023A6A896C80, 8 bytes long.
Data: < j: > 00 00 E1 6A 3A 02 00 00
{916} normal block at 0x0000023A6A8889C0, 83 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x0000023A6A897360, 8 bytes long.
Data: <@d j: > 40 64 89 6A 3A 02 00 00
{303} normal block at 0x0000023A6A888540, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000023A6A897770, 16 bytes long.
Data: < } j: > 88 7D 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000023A6A896B90, 16 bytes long.
Data: <`} j: > 60 7D 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023A6A890DE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000023A6A896B40, 16 bytes long.
Data: <8} j: > 38 7D 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023A6A897040, 16 bytes long.
Data: < } j: > 10 7D 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023A6A8970E0, 16 bytes long.
Data: < | j: > E8 7C 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023A6A896AF0, 16 bytes long.
Data: < | j: > C0 7C 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023A6A891720, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000023A6A8978B0, 16 bytes long.
Data: < j: > D8 B0 88 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023A6A890D20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000023A6A897900, 16 bytes long.
Data: < j: > B0 B0 88 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023A6A897310, 16 bytes long.
Data: < j: > 88 B0 88 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023A6A8973B0, 16 bytes long.
Data: <` j: > 60 B0 88 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023A6A896C30, 16 bytes long.
Data: <8 j: > 38 B0 88 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023A6A896FF0, 16 bytes long.
Data: < j: > 10 B0 88 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023A6A896E60, 16 bytes long.
Data: < j: > E8 AF 88 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023A6A890C00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000023A6A896F00, 16 bytes long.
Data: < j: > C0 AF 88 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023A6A88AFC0, 320 bytes long.
Data: < o j: j: > 00 6F 89 6A 3A 02 00 00 00 0C 89 6A 3A 02 00 00
{282} normal block at 0x0000023A6A896D20, 16 bytes long.
Data: < | j: > A0 7C 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023A6A897860, 16 bytes long.
Data: <x| j: > 78 7C 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023A6A890FC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000023A6A897720, 16 bytes long.
Data: <P| j: > 50 7C 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023A6A891080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000023A6A8975E0, 16 bytes long.
Data: < { j: > 98 7B 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023A6A897590, 16 bytes long.
Data: <p{ j: > 70 7B 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023A6A8977C0, 16 bytes long.
Data: <H{ j: > 48 7B 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023A6A897540, 16 bytes long.
Data: < { j: > 20 7B 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023A6A8974F0, 16 bytes long.
Data: < z j: > F8 7A 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023A6A8979A0, 16 bytes long.
Data: < z j: > D0 7A 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023A6A8974A0, 16 bytes long.
Data: < j: > 00 18 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023A6A891800, 40 bytes long.
Data: < t j: 0 j: > A0 74 89 6A 3A 02 00 00 30 13 89 6A 3A 02 00 00
{268} normal block at 0x0000023A6A897220, 16 bytes long.
Data: < z j: > B0 7A 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023A6A897630, 16 bytes long.
Data: < z j: > 88 7A 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023A6A890660, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000023A6A897810, 16 bytes long.
Data: <`z j: > 60 7A 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023A6A897A60, 992 bytes long.
Data: < x j: ` j: > 10 78 89 6A 3A 02 00 00 60 06 89 6A 3A 02 00 00
{100} normal block at 0x0000023A6A890C60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000023A6A88C7C0, 16 bytes long.
Data: <` j: > 60 15 89 6A 3A 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000023A6A891560, 40 bytes long.
Data: < j: ` j: > C0 C7 88 6A 3A 02 00 00 60 0C 89 6A 3A 02 00 00
{77} normal block at 0x0000023A6A88C310, 16 bytes long.
Data: < O > 80 EA D0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000023A6A88CEF0, 16 bytes long.
Data: <@ O > 40 E9 D0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000023A6A88CF90, 16 bytes long.
Data: < W O > F8 57 CD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000023A6A88CE50, 16 bytes long.
Data: < W O > D8 57 CD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023A6A88CD10, 16 bytes long.
Data: <P O > 50 04 CD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023A6A88C3B0, 16 bytes long.
Data: <0 O > 30 04 CD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023A6A88D030, 16 bytes long.
Data: < O > E0 02 CD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023A6A88C950, 16 bytes long.
Data: < O > 10 04 CD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023A6A88CCC0, 16 bytes long.
Data: <p O > 70 04 CD 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023A6A88CD60, 16 bytes long.
Data: < O > 18 C0 CB 4F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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