Task 38608412
| Name | MCL1_A33_A29_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND6416_1 |
| Workunit | 31561686 |
| Created | 14 Apr 2026, 15:59:22 UTC |
| Sent | 14 Apr 2026, 15:59:29 UTC |
| Report deadline | 19 Apr 2026, 15:59:29 UTC |
| Received | 14 Apr 2026, 19:27:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621571 |
| Run time | 3 hours 20 min 15 sec |
| CPU time | 3 hours 19 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,642.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 485.39 MB |
| Peak swap size | 9.56 GB |
| Peak disk usage | 4.11 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:08:46 (3508): wrapper (7.9.26016): starting
18:08:46 (3508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
18:08:48 (3508): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:08:48 (3508): 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 'H:\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 'H:\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.
tar: run.log: file changed as we read it
21:27:00 (3508): C:/Windows/system32/cmd.exe exited; CPU time 11988.640625
21:27:00 (3508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 245256081 bytes.
Dumping objects ->
{3835299} normal block at 0x000002966554AD80, 48 bytes long.
Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835288} normal block at 0x0000029667262810, 32 bytes long.
Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835277} normal block at 0x0000029667262E10, 32 bytes long.
Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835266} normal block at 0x0000029667262DB0, 32 bytes long.
Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835255} normal block at 0x0000029667261C70, 32 bytes long.
Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C
{3835224} normal block at 0x000002966554A760, 48 bytes long.
Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835213} normal block at 0x0000029665570DF0, 140 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) : {3835210} normal block at 0x000002966551E870, 8 bytes long.
Data: < Ne– > 00 00 4E 65 96 02 00 00
{3834584} normal block at 0x0000029665570F90, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833973} normal block at 0x000002966551E7D0, 8 bytes long.
Data: <páPe– > 70 E1 50 65 96 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000296655112E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000029665512B60, 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 0x00000296655277B0, 16 bytes long.
Data: <Ø|Re– > D8 7C 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000029665527620, 16 bytes long.
Data: <°|Re– > B0 7C 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000029665520F40, 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 0x00000296655275D0, 16 bytes long.
Data: < |Re– > 88 7C 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029665526BD0, 16 bytes long.
Data: <`|Re– > 60 7C 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000029665527170, 16 bytes long.
Data: <8|Re– > 38 7C 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029665526A40, 16 bytes long.
Data: < |Re– > 10 7C 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029665522EB0, 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 0x0000029665527080, 16 bytes long.
Data: <ÈüPe– > C8 FC 50 65 96 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029665521540, 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 0x0000029665526AE0, 16 bytes long.
Data: < üPe– > A0 FC 50 65 96 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029665526FE0, 16 bytes long.
Data: <xüPe– > 78 FC 50 65 96 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029665526B80, 16 bytes long.
Data: <PüPe– > 50 FC 50 65 96 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000296655270D0, 16 bytes long.
Data: <(üPe– > 28 FC 50 65 96 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029665527760, 16 bytes long.
Data: < üPe– > 00 FC 50 65 96 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029665527580, 16 bytes long.
Data: <ØûPe– > D8 FB 50 65 96 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000296655217E0, 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 0x00000296655278A0, 16 bytes long.
Data: <°ûPe– > B0 FB 50 65 96 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002966550FBB0, 320 bytes long.
Data: < xRe– à Re– > A0 78 52 65 96 02 00 00 E0 17 52 65 96 02 00 00
{282} normal block at 0x0000029665527530, 16 bytes long.
Data: <ð{Re– > F0 7B 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029665527800, 16 bytes long.
Data: <È{Re– > C8 7B 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029665521420, 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 0x00000296655278F0, 16 bytes long.
Data: < {Re– > A0 7B 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029665520A60, 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 0x0000029665527670, 16 bytes long.
Data: <èzRe– > E8 7A 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029665526F90, 16 bytes long.
Data: <ÀzRe– > C0 7A 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029665526EA0, 16 bytes long.
Data: < zRe– > 98 7A 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029665526D60, 16 bytes long.
Data: <pzRe– > 70 7A 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029665526E50, 16 bytes long.
Data: <HzRe– > 48 7A 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029665526A90, 16 bytes long.
Data: < zRe– > 20 7A 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029665527710, 16 bytes long.
Data: <@.Re– > 40 2E 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029665522E40, 40 bytes long.
Data: < wRe– `§Te– > 10 77 52 65 96 02 00 00 60 A7 54 65 96 02 00 00
{268} normal block at 0x0000029665526F40, 16 bytes long.
Data: < zRe– > 00 7A 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029665527490, 16 bytes long.
Data: <ØyRe– > D8 79 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029665520FA0, 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 0x0000029665527260, 16 bytes long.
Data: <°yRe– > B0 79 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000296655279B0, 992 bytes long.
Data: <`rRe–   Re– > 60 72 52 65 96 02 00 00 A0 0F 52 65 96 02 00 00
{100} normal block at 0x0000029665520D60, 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 0x000002966551E500, 16 bytes long.
Data: <P*Re– > 50 2A 52 65 96 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000029665522A50, 40 bytes long.
Data: < åQe– ` Re– > 00 E5 51 65 96 02 00 00 60 0D 52 65 96 02 00 00
{77} normal block at 0x000002966551EF00, 16 bytes long.
Data: < êò³÷ > 80 EA F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002966551E6E0, 16 bytes long.
Data: <@éò³÷ > 40 E9 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002966551EEB0, 16 bytes long.
Data: <øWï³÷ > F8 57 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002966551ECD0, 16 bytes long.
Data: <ØWï³÷ > D8 57 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002966551ED20, 16 bytes long.
Data: <P ï³÷ > 50 04 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002966551EB40, 16 bytes long.
Data: <0 ï³÷ > 30 04 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002966551EE60, 16 bytes long.
Data: <à ï³÷ > E0 02 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002966551EB90, 16 bytes long.
Data: < ï³÷ > 10 04 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002966551E460, 16 bytes long.
Data: <p ï³÷ > 70 04 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002966551E4B0, 16 bytes long.
Data: < Àí³÷ > 18 C0 ED B3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra