Task 38622552
| Name | p38_2_A04_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND4780_0 |
| Workunit | 31573292 |
| Created | 20 Apr 2026, 19:38:05 UTC |
| Sent | 20 Apr 2026, 19:38:11 UTC |
| Report deadline | 25 Apr 2026, 19:38:11 UTC |
| Received | 21 Apr 2026, 2:20:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650843 |
| Run time | 4 hours 8 min 22 sec |
| CPU time | 4 hours 8 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,187.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 677.59 MB |
| Peak swap size | 8.36 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:39:16 (3220): wrapper (7.9.26016): starting
15:39:16 (3220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
15:39:17 (3220): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:39:17 (3220): 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.
16:35:58 (23256): wrapper (7.9.26016): starting
16:35:58 (23256): 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.
18:09:04 (19136): wrapper (7.9.26016): starting
18:09:04 (19136): 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.
19:19:01 (18748): wrapper (7.9.26016): starting
19:19:01 (18748): 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
22:20:06 (18748): C:/Windows/system32/cmd.exe exited; CPU time 10940.968750
22:20:06 (18748): 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: 167584598 bytes.
Dumping objects ->
{1571} normal block at 0x000002B20F793BD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x000002B20F793A80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x000002B20F793770, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1538} normal block at 0x000002B20F793AF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x000002B20F793B60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1496} normal block at 0x000002B20F7801A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1485} normal block at 0x000002B20F77B4F0, 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) : {1482} normal block at 0x000002B20F794AB0, 8 bytes long.
Data: < o > 00 00 6F 0F B2 02 00 00
{889} normal block at 0x000002B20F77E330, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000002B20F794A60, 8 bytes long.
Data: <`Wy > 60 57 79 0F B2 02 00 00
{298} normal block at 0x000002B20F77F400, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002B20F7948D0, 16 bytes long.
Data: <hVy > 68 56 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B20F7946F0, 16 bytes long.
Data: <@Vy > 40 56 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002B20F790980, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002B20F795190, 16 bytes long.
Data: < Vy > 18 56 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B20F795140, 16 bytes long.
Data: < Uy > F0 55 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B20F794510, 16 bytes long.
Data: < Uy > C8 55 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B20F7950A0, 16 bytes long.
Data: < Uy > A0 55 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B20F793D90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002B20F7944C0, 16 bytes long.
Data: < x > 88 14 78 0F B2 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B20F7914C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002B20F794420, 16 bytes long.
Data: <` x > 60 14 78 0F B2 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B20F794D80, 16 bytes long.
Data: <8 x > 38 14 78 0F B2 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B20F794920, 16 bytes long.
Data: < x > 10 14 78 0F B2 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B20F795050, 16 bytes long.
Data: < x > E8 13 78 0F B2 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B20F794DD0, 16 bytes long.
Data: < x > C0 13 78 0F B2 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B20F795000, 16 bytes long.
Data: < x > 98 13 78 0F B2 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B20F7911C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002B20F794FB0, 16 bytes long.
Data: <p x > 70 13 78 0F B2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B20F781370, 320 bytes long.
Data: < Oy y > B0 4F 79 0F B2 02 00 00 C0 11 79 0F B2 02 00 00
{277} normal block at 0x000002B20F794740, 16 bytes long.
Data: < Uy > 80 55 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B20F794F10, 16 bytes long.
Data: <XUy > 58 55 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B20F791460, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002B20F794880, 16 bytes long.
Data: <0Uy > 30 55 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B20F7908C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002B20F794EC0, 16 bytes long.
Data: <xTy > 78 54 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B20F794C90, 16 bytes long.
Data: <PTy > 50 54 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B20F7943D0, 16 bytes long.
Data: <(Ty > 28 54 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B20F794C40, 16 bytes long.
Data: < Ty > 00 54 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B20F794F60, 16 bytes long.
Data: < Sy > D8 53 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B20F794E70, 16 bytes long.
Data: < Sy > B0 53 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B20F794BF0, 16 bytes long.
Data: <p>y > 70 3E 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B20F793E70, 40 bytes long.
Data: < Ky x > F0 4B 79 0F B2 02 00 00 A0 01 78 0F B2 02 00 00
{263} normal block at 0x000002B20F7952D0, 16 bytes long.
Data: < Sy > 90 53 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B20F7945B0, 16 bytes long.
Data: <hSy > 68 53 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B20F791580, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002B20F794830, 16 bytes long.
Data: <@Sy > 40 53 79 0F B2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B20F795340, 992 bytes long.
Data: <0Hy y > 30 48 79 0F B2 02 00 00 80 15 79 0F B2 02 00 00
{95} normal block at 0x000002B20F7906E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002B20F78D270, 16 bytes long.
Data: < w > 80 C6 77 0F B2 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002B20F77C680, 40 bytes long.
Data: <p x y > 70 D2 78 0F B2 02 00 00 E0 06 79 0F B2 02 00 00
{72} normal block at 0x000002B20F78D0E0, 16 bytes long.
Data: < F > 80 EA 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002B20F78D5E0, 16 bytes long.
Data: <@ F > 40 E9 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B20F78D220, 16 bytes long.
Data: < WC > F8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B20F78DBD0, 16 bytes long.
Data: < WC > D8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B20F78D630, 16 bytes long.
Data: <P C > 50 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B20F78D040, 16 bytes long.
Data: <0 C > 30 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B20F78D2C0, 16 bytes long.
Data: < C > E0 02 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B20F78CFF0, 16 bytes long.
Data: < C > 10 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B20F78CF00, 16 bytes long.
Data: <p C > 70 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B20F78D9F0, 16 bytes long.
Data: < A > 18 C0 41 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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