Task 38585189
| Name | JNK1_A27_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND9995_0 |
| Workunit | 31548602 |
| Created | 19 Dec 2025, 6:17:48 UTC |
| Sent | 19 Dec 2025, 6:17:52 UTC |
| Report deadline | 24 Dec 2025, 6:17:52 UTC |
| Received | 19 Dec 2025, 15:51:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 608298 |
| Run time | 3 hours 31 min 7 sec |
| CPU time | 3 hours 31 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,507.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 715.16 MB |
| Peak swap size | 9.91 GB |
| Peak disk usage | 3.55 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:20:49 (15264): wrapper (7.9.26016): starting
14:20:49 (15264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37_out_merged_nowater.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
14:20:50 (15264): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:20:50 (15264): 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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:49:48 (15264): C:/Windows/system32/cmd.exe exited; CPU time 12667.515625
17:49:48 (15264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 176319879 bytes.
Dumping objects ->
{3835591} normal block at 0x000001CD0AB76AF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835580} normal block at 0x000001CD0AB76540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835569} normal block at 0x000001CD0AB76380, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835558} normal block at 0x000001CD0AB76D90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835547} normal block at 0x000001CD0AAA8B00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835516} normal block at 0x000001CD0C7B8960, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835505} normal block at 0x000001CD0AA96300, 255 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) : {3835502} normal block at 0x000001CD0AA9F1A0, 8 bytes long.
Data: < ù Í > 00 00 F9 0A CD 01 00 00
{3834718} normal block at 0x000001CD0AA95E00, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001CD0AA9F4C0, 8 bytes long.
Data: <  Í > 20 8D 81 0C CD 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CD0AA96080, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CD0AA97710, 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 0x000001CD0AAAB190, 16 bytes long.
Data: <ȵª Í > C8 B5 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CD0AAAAE20, 16 bytes long.
Data: < µª Í > A0 B5 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CD0AAA5C50, 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 0x000001CD0AAAADD0, 16 bytes long.
Data: <xµª Í > 78 B5 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CD0AAAAA10, 16 bytes long.
Data: <Pµª Í > 50 B5 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CD0AAAA9C0, 16 bytes long.
Data: <(µª Í > 28 B5 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CD0AAAA380, 16 bytes long.
Data: < µª Í > 00 B5 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CD0AAA8B70, 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 0x000001CD0AAAA5B0, 16 bytes long.
Data: <hJ© Í > 68 4A A9 0A CD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CD0AAA5CB0, 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 0x000001CD0AAAA920, 16 bytes long.
Data: <@J© Í > 40 4A A9 0A CD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CD0AAAA970, 16 bytes long.
Data: < J© Í > 18 4A A9 0A CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CD0AAAA510, 16 bytes long.
Data: <ðI© Í > F0 49 A9 0A CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CD0AAAB050, 16 bytes long.
Data: <ÈI© Í > C8 49 A9 0A CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CD0AAAAC40, 16 bytes long.
Data: < I© Í > A0 49 A9 0A CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CD0AAAA6F0, 16 bytes long.
Data: <xI© Í > 78 49 A9 0A CD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CD0AAA62B0, 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 0x000001CD0AAAAD80, 16 bytes long.
Data: <PI© Í > 50 49 A9 0A CD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CD0AA94950, 320 bytes long.
Data: <€­ª Í °bª Í > 80 AD AA 0A CD 01 00 00 B0 62 AA 0A CD 01 00 00
{276} normal block at 0x000001CD0AAAAD30, 16 bytes long.
Data: <à´ª Í > E0 B4 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CD0AAAAB50, 16 bytes long.
Data: <¸´ª Í > B8 B4 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CD0AAA6610, 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 0x000001CD0AAAA330, 16 bytes long.
Data: <´ª Í > 90 B4 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CD0AAA6190, 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 0x000001CD0AAAA600, 16 bytes long.
Data: <سª Í > D8 B3 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CD0AAAA560, 16 bytes long.
Data: <°³ª Í > B0 B3 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CD0AAAA8D0, 16 bytes long.
Data: < ³ª Í > 88 B3 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CD0AAAACE0, 16 bytes long.
Data: <`³ª Í > 60 B3 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CD0AAAAB00, 16 bytes long.
Data: <8³ª Í > 38 B3 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CD0AAAABF0, 16 bytes long.
Data: < ³ª Í > 10 B3 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CD0AAAAA60, 16 bytes long.
Data: <PŒª Í > 50 8C AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CD0AAA8C50, 40 bytes long.
Data: <`ªª Í `‰{ Í > 60 AA AA 0A CD 01 00 00 60 89 7B 0C CD 01 00 00
{262} normal block at 0x000001CD0AAAAAB0, 16 bytes long.
Data: <ð²ª Í > F0 B2 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CD0AAAA470, 16 bytes long.
Data: <Ȳª Í > C8 B2 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CD0AAA6850, 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 0x000001CD0AAAA420, 16 bytes long.
Data: < ²ª Í > A0 B2 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CD0AAAB2A0, 992 bytes long.
Data: < ¤ª Í Phª Í > 20 A4 AA 0A CD 01 00 00 50 68 AA 0A CD 01 00 00
{94} normal block at 0x000001CD0AAA5B90, 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 0x000001CD0AA9FC90, 16 bytes long.
Data: <€Žª Í > 80 8E AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001CD0AAA8E80, 40 bytes long.
Data: <ü© Í [ª Í > 90 FC A9 0A CD 01 00 00 90 5B AA 0A CD 01 00 00
{71} normal block at 0x000001CD0AA9F880, 16 bytes long.
Data: <€êi¢÷ > 80 EA 69 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CD0AA9F830, 16 bytes long.
Data: <@éi¢÷ > 40 E9 69 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CD0AA9F2E0, 16 bytes long.
Data: <øWf¢÷ > F8 57 66 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CD0AA9FAB0, 16 bytes long.
Data: <ØWf¢÷ > D8 57 66 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CD0AA9F7E0, 16 bytes long.
Data: <P f¢÷ > 50 04 66 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CD0AA9FA60, 16 bytes long.
Data: <0 f¢÷ > 30 04 66 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CD0AA9F3D0, 16 bytes long.
Data: <à f¢÷ > E0 02 66 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CD0AA9F790, 16 bytes long.
Data: < f¢÷ > 10 04 66 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CD0AA9EFC0, 16 bytes long.
Data: <p f¢÷ > 70 04 66 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CD0AA9FA10, 16 bytes long.
Data: < Àd¢÷ > 18 C0 64 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra