Task 38643567
| Name | p38_3_A04_A03_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND4147_0 |
| Workunit | 31589820 |
| Created | 7 May 2026, 15:40:00 UTC |
| Sent | 7 May 2026, 15:40:04 UTC |
| Report deadline | 12 May 2026, 15:40:04 UTC |
| Received | 9 May 2026, 8:45:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637740 |
| Run time | 15 hours 0 min 3 sec |
| CPU time | 13 hours 39 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,037.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 859.50 MB |
| Peak swap size | 5.24 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:00:17 (16560): wrapper (7.9.26016): starting
18:00:17 (16560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
18:00:20 (16560): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:00:20 (16560): 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\12\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\12\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.
07:02:28 (16812): wrapper (7.9.26016): starting
07:02:28 (16812): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
07:16:30 (23416): wrapper (7.9.26016): starting
07:16:30 (23416): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:44:49 (23416): C:/Windows/system32/cmd.exe exited; CPU time 11670.468750
10:44:49 (23416): 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: 205743131 bytes.
Dumping objects ->
{1785} normal block at 0x000002A1258C5220, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1774} normal block at 0x000002A1258C4EA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1763} normal block at 0x000002A1258C50D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1752} normal block at 0x000002A1258C51B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1741} normal block at 0x000002A1258C5140, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1710} normal block at 0x000002A1258AFEB0, 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) : {1697} normal block at 0x000002A1258C5AB0, 8 bytes long.
Data: < % > 00 00 87 25 A1 02 00 00
{306} normal block at 0x000002A1258C5E20, 8 bytes long.
Data: < g % > 10 67 8C 25 A1 02 00 00
{297} normal block at 0x000002A1258AF480, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002A1258C5BA0, 16 bytes long.
Data: < f % > 18 66 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002A1258C5B00, 16 bytes long.
Data: < e % > F0 65 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002A1258BFDB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002A1258C5970, 16 bytes long.
Data: < e % > C8 65 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A1258C5C90, 16 bytes long.
Data: < e % > A0 65 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A1258C6190, 16 bytes long.
Data: <xe % > 78 65 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A1258C5C40, 16 bytes long.
Data: <Pe % > 50 65 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A1258C4B90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002A1258C60F0, 16 bytes long.
Data: < % > 88 8E 8B 25 A1 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A1258C0110, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002A1258C57E0, 16 bytes long.
Data: <` % > 60 8E 8B 25 A1 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A1258C5880, 16 bytes long.
Data: <8 % > 38 8E 8B 25 A1 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A1258C6050, 16 bytes long.
Data: < % > 10 8E 8B 25 A1 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A1258C58D0, 16 bytes long.
Data: < % > E8 8D 8B 25 A1 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A1258C5470, 16 bytes long.
Data: < % > C0 8D 8B 25 A1 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A1258C60A0, 16 bytes long.
Data: < % > 98 8D 8B 25 A1 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A1258BFF90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002A1258C5920, 16 bytes long.
Data: <p % > 70 8D 8B 25 A1 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A1258B8D70, 320 bytes long.
Data: < Y % % > 20 59 8C 25 A1 02 00 00 90 FF 8B 25 A1 02 00 00
{276} normal block at 0x000002A1258C5A10, 16 bytes long.
Data: <0e % > 30 65 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A1258C5A60, 16 bytes long.
Data: < e % > 08 65 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A1258C03B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002A1258C59C0, 16 bytes long.
Data: < d % > E0 64 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A1258BFF30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002A1258C5FB0, 16 bytes long.
Data: <(d % > 28 64 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A1258C56F0, 16 bytes long.
Data: < d % > 00 64 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A1258C5F60, 16 bytes long.
Data: < c % > D8 63 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A1258C5740, 16 bytes long.
Data: < c % > B0 63 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A1258C55B0, 16 bytes long.
Data: < c % > 88 63 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A1258C5330, 16 bytes long.
Data: <`c % > 60 63 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A1258C5830, 16 bytes long.
Data: < M % > C0 4D 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A1258C4DC0, 40 bytes long.
Data: <0X % % > 30 58 8C 25 A1 02 00 00 B0 FE 8A 25 A1 02 00 00
{262} normal block at 0x000002A1258C5600, 16 bytes long.
Data: <@c % > 40 63 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A1258C6140, 16 bytes long.
Data: < c % > 18 63 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A1258C05F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002A1258C5F10, 16 bytes long.
Data: < b % > F0 62 8C 25 A1 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A1258C62F0, 992 bytes long.
Data: < _ % % > 10 5F 8C 25 A1 02 00 00 F0 05 8C 25 A1 02 00 00
{94} normal block at 0x000002A1258BFBD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002A1258BF3B0, 16 bytes long.
Data: <0 % > 30 D3 8A 25 A1 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002A1258AD330, 40 bytes long.
Data: < % % > B0 F3 8B 25 A1 02 00 00 D0 FB 8B 25 A1 02 00 00
{71} normal block at 0x000002A1258BE820, 16 bytes long.
Data: < 5 > 80 EA 0C 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002A1258BE780, 16 bytes long.
Data: <@ 5 > 40 E9 0C 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002A1258BE730, 16 bytes long.
Data: < W 5 > F8 57 09 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A1258BF180, 16 bytes long.
Data: < W 5 > D8 57 09 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A1258BEB40, 16 bytes long.
Data: <P 5 > 50 04 09 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A1258BF2C0, 16 bytes long.
Data: <0 5 > 30 04 09 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A1258BF270, 16 bytes long.
Data: < 5 > E0 02 09 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A1258BF450, 16 bytes long.
Data: < 5 > 10 04 09 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A1258BF090, 16 bytes long.
Data: <p 5 > 70 04 09 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A1258BE960, 16 bytes long.
Data: < 5 > 18 C0 07 35 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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