Task 38610366
| Name | p38_A04_A14_r0_4-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND9888_1 |
| Workunit | 31563225 |
| Created | 15 Apr 2026, 9:14:35 UTC |
| Sent | 15 Apr 2026, 9:15:18 UTC |
| Report deadline | 20 Apr 2026, 9:15:18 UTC |
| Received | 16 Apr 2026, 3:39:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 614701 |
| Run time | 5 hours 5 min 6 sec |
| CPU time | 4 hours 43 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,218.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 633.99 MB |
| Peak swap size | 6.97 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:18:06 (51708): wrapper (7.9.26016): starting
03:18:06 (51708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
03:18:08 (51708): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:18:08 (51708): 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.
16:36:57 (21036): wrapper (7.9.26016): starting
16:36:57 (21036): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:38:44 (21036): C:/Windows/system32/cmd.exe exited; CPU time 13421.250000
20:38:44 (21036): 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: 363033228 bytes.
Dumping objects ->
{1552} normal block at 0x000001BCA3945750, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x000001BCA3945360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001BCA39450C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1519} normal block at 0x000001BCA3945440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1508} normal block at 0x000001BCA39456E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1477} normal block at 0x000001BCA392F520, 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) : {1464} normal block at 0x000001BCA3946250, 8 bytes long.
Data: < @ > 00 00 40 A5 BC 01 00 00
{308} normal block at 0x000001BCA3945DA0, 8 bytes long.
Data: <@p > 40 70 94 A3 BC 01 00 00
{299} normal block at 0x000001BCA3932910, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001BCA3946390, 16 bytes long.
Data: <Ho > 48 6F 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001BCA3945F80, 16 bytes long.
Data: < o > 20 6F 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BCA3940310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001BCA39463E0, 16 bytes long.
Data: < n > F8 6E 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BCA39467A0, 16 bytes long.
Data: < n > D0 6E 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BCA39469D0, 16 bytes long.
Data: < n > A8 6E 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BCA3946340, 16 bytes long.
Data: < n > 80 6E 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BCA3945670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001BCA3945F30, 16 bytes long.
Data: < > B8 09 93 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BCA393FAD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001BCA3946B10, 16 bytes long.
Data: < > 90 09 93 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BCA3946610, 16 bytes long.
Data: <h > 68 09 93 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BCA39460C0, 16 bytes long.
Data: <@ > 40 09 93 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BCA3946980, 16 bytes long.
Data: < > 18 09 93 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BCA3946570, 16 bytes long.
Data: < > F0 08 93 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BCA3946AC0, 16 bytes long.
Data: < > C8 08 93 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BCA3940190, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001BCA3946930, 16 bytes long.
Data: < > A0 08 93 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BCA39308A0, 320 bytes long.
Data: <0i > 30 69 94 A3 BC 01 00 00 90 01 94 A3 BC 01 00 00
{278} normal block at 0x000001BCA3946020, 16 bytes long.
Data: <`n > 60 6E 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BCA3946110, 16 bytes long.
Data: <8n > 38 6E 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BCA39401F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001BCA3945D00, 16 bytes long.
Data: < n > 10 6E 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BCA3940250, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001BCA39466B0, 16 bytes long.
Data: <Xm > 58 6D 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BCA3945E40, 16 bytes long.
Data: <0m > 30 6D 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BCA39462A0, 16 bytes long.
Data: < m > 08 6D 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BCA39464D0, 16 bytes long.
Data: < l > E0 6C 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BCA3945E90, 16 bytes long.
Data: < l > B8 6C 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BCA3946700, 16 bytes long.
Data: < l > 90 6C 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BCA3946660, 16 bytes long.
Data: < U > 90 55 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BCA3945590, 40 bytes long.
Data: <`f > 60 66 94 A3 BC 01 00 00 20 F5 92 A3 BC 01 00 00
{264} normal block at 0x000001BCA39461B0, 16 bytes long.
Data: <pl > 70 6C 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BCA3945C60, 16 bytes long.
Data: <Hl > 48 6C 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BCA3940550, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001BCA3946070, 16 bytes long.
Data: < l > 20 6C 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BCA3946C20, 992 bytes long.
Data: <p` P > 70 60 94 A3 BC 01 00 00 50 05 94 A3 BC 01 00 00
{96} normal block at 0x000001BCA393FEF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001BCA393E3D0, 16 bytes long.
Data: < V > 00 56 94 A3 BC 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001BCA3945600, 40 bytes long.
Data: < > D0 E3 93 A3 BC 01 00 00 F0 FE 93 A3 BC 01 00 00
{73} normal block at 0x000001BCA393D4D0, 16 bytes long.
Data: < - > 80 EA 2D 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001BCA393D7F0, 16 bytes long.
Data: <@ - > 40 E9 2D 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BCA393E2E0, 16 bytes long.
Data: < W* > F8 57 2A 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BCA393DB60, 16 bytes long.
Data: < W* > D8 57 2A 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BCA393D6B0, 16 bytes long.
Data: <P * > 50 04 2A 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BCA393E100, 16 bytes long.
Data: <0 * > 30 04 2A 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BCA393D5C0, 16 bytes long.
Data: < * > E0 02 2A 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BCA393DA70, 16 bytes long.
Data: < * > 10 04 2A 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BCA393D700, 16 bytes long.
Data: <p * > 70 04 2A 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BCA393D750, 16 bytes long.
Data: < ( > 18 C0 28 11 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra