Task 38623533
| Name | p38_2_A18_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND1192_0 |
| Workunit | 31574131 |
| Created | 21 Apr 2026, 15:26:03 UTC |
| Sent | 21 Apr 2026, 15:26:09 UTC |
| Report deadline | 26 Apr 2026, 15:26:09 UTC |
| Received | 23 Apr 2026, 15:12:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616757 |
| Run time | 9 hours 15 min 4 sec |
| CPU time | 9 hours 15 min 4 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 | 601.53 MB |
| Peak swap size | 12.87 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:27:24 (12768): wrapper (7.9.26016): starting
17:27:24 (12768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
17:27:25 (12768): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:27:25 (12768): 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\4\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\4\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.
08:12:26 (19108): wrapper (7.9.26016): starting
08:12:26 (19108): 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\4\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:11:45 (19108): C:/Windows/system32/cmd.exe exited; CPU time 33303.859375
17:11:45 (19108): 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: 456245656 bytes.
Dumping objects ->
{1620} normal block at 0x0000029A6A80D0D0, 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 0x0000029A6A80CEA0, 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 0x0000029A6A80CFF0, 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 0x0000029A6A80D060, 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 0x0000029A6A80CE30, 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 0x0000029A6A7FC1F0, 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 0x0000029A6A7FC760, 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 0x0000029A6A8130B0, 8 bytes long.
Data: < xj > 00 00 78 6A 9A 02 00 00
{907} normal block at 0x0000029A6A7FC820, 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 0x0000029A6A813D80, 8 bytes long.
Data: <`B j > 60 42 81 6A 9A 02 00 00
{290} normal block at 0x0000029A6A7FB390, 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 0x0000029A6A813470, 16 bytes long.
Data: <hA j > 68 41 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029A6A8131A0, 16 bytes long.
Data: <@A j > 40 41 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029A6A80DF20, 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 0x0000029A6A813330, 16 bytes long.
Data: < A j > 18 41 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029A6A813BA0, 16 bytes long.
Data: < @ j > F0 40 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029A6A813D30, 16 bytes long.
Data: < @ j > C8 40 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029A6A813A60, 16 bytes long.
Data: < @ j > A0 40 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029A6A80CF80, 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 0x0000029A6A813560, 16 bytes long.
Data: < j > 88 C1 7F 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029A6A80EB20, 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 0x0000029A6A813650, 16 bytes long.
Data: <` j > 60 C1 7F 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029A6A8132E0, 16 bytes long.
Data: <8 j > 38 C1 7F 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029A6A813C90, 16 bytes long.
Data: < j > 10 C1 7F 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029A6A813A10, 16 bytes long.
Data: < j > E8 C0 7F 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029A6A812ED0, 16 bytes long.
Data: < j > C0 C0 7F 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029A6A8138D0, 16 bytes long.
Data: < j > 98 C0 7F 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029A6A80E280, 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 0x0000029A6A813880, 16 bytes long.
Data: <p j > 70 C0 7F 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029A6A7FC070, 320 bytes long.
Data: < 8 j j > 80 38 81 6A 9A 02 00 00 80 E2 80 6A 9A 02 00 00
{269} normal block at 0x0000029A6A8134C0, 16 bytes long.
Data: < @ j > 80 40 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029A6A813150, 16 bytes long.
Data: <X@ j > 58 40 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029A6A80EA60, 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 0x0000029A6A8131F0, 16 bytes long.
Data: <0@ j > 30 40 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029A6A80E220, 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 0x0000029A6A813240, 16 bytes long.
Data: <x? j > 78 3F 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029A6A812F20, 16 bytes long.
Data: <P? j > 50 3F 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029A6A813290, 16 bytes long.
Data: <(? j > 28 3F 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029A6A812F70, 16 bytes long.
Data: < ? j > 00 3F 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029A6A813AB0, 16 bytes long.
Data: < > j > D8 3E 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029A6A813420, 16 bytes long.
Data: < > j > B0 3E 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029A6A813CE0, 16 bytes long.
Data: < j > C0 CD 80 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000029A6A80CDC0, 40 bytes long.
Data: < < j j > E0 3C 81 6A 9A 02 00 00 F0 C1 7F 6A 9A 02 00 00
{255} normal block at 0x0000029A6A813C40, 16 bytes long.
Data: < > j > 90 3E 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000029A6A8137E0, 16 bytes long.
Data: <h> j > 68 3E 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000029A6A80EDC0, 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 0x0000029A6A813600, 16 bytes long.
Data: <@> j > 40 3E 81 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000029A6A813E40, 992 bytes long.
Data: < 6 j j > 00 36 81 6A 9A 02 00 00 C0 ED 80 6A 9A 02 00 00
{87} normal block at 0x0000029A6A80E100, 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 0x0000029A6A808C20, 16 bytes long.
Data: < j > B0 D1 80 6A 9A 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000029A6A80D1B0, 40 bytes long.
Data: < j j > 20 8C 80 6A 9A 02 00 00 00 E1 80 6A 9A 02 00 00
{64} normal block at 0x0000029A6A808220, 16 bytes long.
Data: < K, > 80 EA 4B 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029A6A808680, 16 bytes long.
Data: <@ K, > 40 E9 4B 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029A6A807FA0, 16 bytes long.
Data: < WH, > F8 57 48 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029A6A808770, 16 bytes long.
Data: < WH, > D8 57 48 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029A6A808860, 16 bytes long.
Data: <P H, > 50 04 48 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000029A6A808130, 16 bytes long.
Data: <0 H, > 30 04 48 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000029A6A808E00, 16 bytes long.
Data: < H, > E0 02 48 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000029A6A808DB0, 16 bytes long.
Data: < H, > 10 04 48 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000029A6A808360, 16 bytes long.
Data: <p H, > 70 04 48 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000029A6A8081D0, 16 bytes long.
Data: < F, > 18 C0 46 2C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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