Task 38611339
| Name | p38_A27_A26_r0_1-QUICO_ATM_OpenFF_p38-2-6-RND1796_0 |
| Workunit | 31564096 |
| Created | 15 Apr 2026, 18:37:16 UTC |
| Sent | 15 Apr 2026, 18:37:21 UTC |
| Report deadline | 20 Apr 2026, 18:37:21 UTC |
| Received | 16 Apr 2026, 16:22:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 4 hours 15 min 38 sec |
| CPU time | 4 hours 15 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,986.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.98 MB |
| Peak swap size | 9.92 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:46:22 (17436): wrapper (7.9.26016): starting
03:46:22 (17436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
03:46:23 (17436): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:46:23 (17436): 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.
15:12:08 (22904): wrapper (7.9.26016): starting
15:12:08 (22904): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:21:50 (22904): C:/Windows/system32/cmd.exe exited; CPU time 11592.312500
18:21:50 (22904): 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: 171388962 bytes.
Dumping objects ->
{1873} normal block at 0x000002DAA7EC0820, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1862} normal block at 0x000002DAA7EC0350, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1851} normal block at 0x000002DAA7EC02E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1840} normal block at 0x000002DAA7EC0270, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1829} normal block at 0x000002DAA7EC0510, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1798} normal block at 0x000002DAA7EB08A0, 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) : {1785} normal block at 0x000002DAA7EC61A0, 8 bytes long.
Data: < > 00 00 E6 A7 DA 02 00 00
{309} normal block at 0x000002DAA7EC5CA0, 8 bytes long.
Data: <`h > 60 68 EC A7 DA 02 00 00
{300} normal block at 0x000002DAA7EB2570, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002DAA7EC5DE0, 16 bytes long.
Data: <hg > 68 67 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002DAA7EC6100, 16 bytes long.
Data: <@g > 40 67 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002DAA7EC1370, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002DAA7EC5610, 16 bytes long.
Data: < g > 18 67 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002DAA7EC5C50, 16 bytes long.
Data: < f > F0 66 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002DAA7EC5890, 16 bytes long.
Data: < f > C8 66 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002DAA7EC5C00, 16 bytes long.
Data: < f > A0 66 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002DAA7EC0900, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002DAA7EC5A70, 16 bytes long.
Data: <( > 28 FF EA A7 DA 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002DAA7EC0EF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002DAA7EC5E80, 16 bytes long.
Data: < > 00 FF EA A7 DA 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002DAA7EC57F0, 16 bytes long.
Data: < > D8 FE EA A7 DA 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002DAA7EC5CF0, 16 bytes long.
Data: < > B0 FE EA A7 DA 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002DAA7EC63D0, 16 bytes long.
Data: < > 88 FE EA A7 DA 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002DAA7EC5BB0, 16 bytes long.
Data: <` > 60 FE EA A7 DA 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002DAA7EC5B60, 16 bytes long.
Data: <8 > 38 FE EA A7 DA 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002DAA7EC0B30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002DAA7EC5B10, 16 bytes long.
Data: < > 10 FE EA A7 DA 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002DAA7EAFE10, 320 bytes long.
Data: < [ 0 > 10 5B EC A7 DA 02 00 00 30 0B EC A7 DA 02 00 00
{279} normal block at 0x000002DAA7EC6060, 16 bytes long.
Data: < f > 80 66 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002DAA7EC6240, 16 bytes long.
Data: <Xf > 58 66 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002DAA7EC11F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002DAA7EC6010, 16 bytes long.
Data: <0f > 30 66 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002DAA7EC1490, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002DAA7EC5520, 16 bytes long.
Data: <xe > 78 65 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002DAA7EC5AC0, 16 bytes long.
Data: <Pe > 50 65 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002DAA7EC5A20, 16 bytes long.
Data: <(e > 28 65 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002DAA7EC6380, 16 bytes long.
Data: < e > 00 65 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002DAA7EC6290, 16 bytes long.
Data: < d > D8 64 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002DAA7EC54D0, 16 bytes long.
Data: < d > B0 64 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002DAA7EC55C0, 16 bytes long.
Data: < > B0 07 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002DAA7EC07B0, 40 bytes long.
Data: < U > C0 55 EC A7 DA 02 00 00 A0 08 EB A7 DA 02 00 00
{265} normal block at 0x000002DAA7EC5660, 16 bytes long.
Data: < d > 90 64 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002DAA7EC5D90, 16 bytes long.
Data: <hd > 68 64 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002DAA7EC1190, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002DAA7EC59D0, 16 bytes long.
Data: <@d > 40 64 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002DAA7EC6440, 992 bytes long.
Data: < Y > D0 59 EC A7 DA 02 00 00 90 11 EC A7 DA 02 00 00
{97} normal block at 0x000002DAA7EC0D70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002DAA7EBDFF0, 16 bytes long.
Data: <p > 70 09 EC A7 DA 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002DAA7EC0970, 40 bytes long.
Data: < p > F0 DF EB A7 DA 02 00 00 70 0D EC A7 DA 02 00 00
{74} normal block at 0x000002DAA7EBD730, 16 bytes long.
Data: < 6 > 80 EA 36 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002DAA7EBDF00, 16 bytes long.
Data: <@ 6 > 40 E9 36 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002DAA7EBD500, 16 bytes long.
Data: < W3 > F8 57 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002DAA7EBD6E0, 16 bytes long.
Data: < W3 > D8 57 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002DAA7EBDEB0, 16 bytes long.
Data: <P 3 > 50 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002DAA7EBD960, 16 bytes long.
Data: <0 3 > 30 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002DAA7EBD8C0, 16 bytes long.
Data: < 3 > E0 02 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002DAA7EBDD70, 16 bytes long.
Data: < 3 > 10 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002DAA7EBDDC0, 16 bytes long.
Data: <p 3 > 70 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002DAA7EBD4B0, 16 bytes long.
Data: < 1 > 18 C0 31 17 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra