Task 38629475
| Name | MCL1_RE_A33_A21_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND7290_0 |
| Workunit | 31578939 |
| Created | 25 Apr 2026, 4:30:12 UTC |
| Sent | 25 Apr 2026, 4:30:17 UTC |
| Report deadline | 30 Apr 2026, 4:30:17 UTC |
| Received | 25 Apr 2026, 7:26:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 636627 |
| Run time | 2 hours 6 min 9 sec |
| CPU time | 1 hours 59 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 493.52 MB |
| Peak swap size | 6.68 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:19:06 (5948): wrapper (7.9.26016): starting
01:19:06 (5948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A21_0.pdb
QB_A33_A21_0.xml
QB_A33_A21.inpcrd
QB_A33_A21_input.yaml
QB_A33_A21.pdb
QB_A33_A21.prmtop
QB_A33_A21_sys.xml
run.bat
run.sh
01:19:07 (5948): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:19:07 (5948): 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
03:24:26 (5948): C:/Windows/system32/cmd.exe exited; CPU time 7161.906250
03:24:26 (5948): 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: 122561561 bytes.
Dumping objects ->
{3835578} normal block at 0x000001D852B6F4D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835567} normal block at 0x000001D852B6FA80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001D850EC4F90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835545} normal block at 0x000001D850EC4CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x000001D850EC4C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835503} normal block at 0x000001D852BE4DC0, 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) : {3835490} normal block at 0x000001D850EBD230, 8 bytes long.
Data: < RØ > 00 00 98 52 D8 01 00 00
{3833951} normal block at 0x000001D850EBD7D0, 8 bytes long.
Data: <@ÙêPØ > 40 D9 EA 50 D8 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D850EB0BF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D850EB1D90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001D850EC5CB0, 16 bytes long.
Data: <hhìPØ > 68 68 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D850EC55D0, 16 bytes long.
Data: <@hìPØ > 40 68 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D850EC0E70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001D850EC58A0, 16 bytes long.
Data: < hìPØ > 18 68 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D850EC5BC0, 16 bytes long.
Data: <ðgìPØ > F0 67 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D850EC6340, 16 bytes long.
Data: <ÈgìPØ > C8 67 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D850EC5850, 16 bytes long.
Data: < gìPØ > A0 67 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D850EC4DD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001D850EC6160, 16 bytes long.
Data: <x ëPØ > 78 09 EB 50 D8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D850EC0C90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001D850EC5E40, 16 bytes long.
Data: <P ëPØ > 50 09 EB 50 D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D850EC56C0, 16 bytes long.
Data: <( ëPØ > 28 09 EB 50 D8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D850EC5B70, 16 bytes long.
Data: < ëPØ > 00 09 EB 50 D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D850EC62F0, 16 bytes long.
Data: <Ø ëPØ > D8 08 EB 50 D8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D850EC5DA0, 16 bytes long.
Data: <° ëPØ > B0 08 EB 50 D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D850EC5580, 16 bytes long.
Data: < ëPØ > 88 08 EB 50 D8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D850EC1950, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001D850EC5EE0, 16 bytes long.
Data: <` ëPØ > 60 08 EB 50 D8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D850EB0860, 320 bytes long.
Data: <à^ìPØ P ìPØ > E0 5E EC 50 D8 01 00 00 50 19 EC 50 D8 01 00 00
{271} normal block at 0x000001D850EC5B20, 16 bytes long.
Data: < gìPØ > 80 67 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D850EC62A0, 16 bytes long.
Data: <XgìPØ > 58 67 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D850EC18F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001D850EC5C60, 16 bytes long.
Data: <0gìPØ > 30 67 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D850EC1470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001D850EC5FD0, 16 bytes long.
Data: <xfìPØ > 78 66 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D850EC60C0, 16 bytes long.
Data: <PfìPØ > 50 66 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D850EC6110, 16 bytes long.
Data: <(fìPØ > 28 66 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D850EC5C10, 16 bytes long.
Data: < fìPØ > 00 66 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D850EC5800, 16 bytes long.
Data: <ØeìPØ > D8 65 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D850EC58F0, 16 bytes long.
Data: <°eìPØ > B0 65 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D850EC6250, 16 bytes long.
Data: <@NìPØ > 40 4E EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D850EC4E40, 40 bytes long.
Data: <PbìPØ ÀM¾RØ > 50 62 EC 50 D8 01 00 00 C0 4D BE 52 D8 01 00 00
{257} normal block at 0x000001D850EC5DF0, 16 bytes long.
Data: < eìPØ > 90 65 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D850EC5F30, 16 bytes long.
Data: <heìPØ > 68 65 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D850EC13B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001D850EC5D50, 16 bytes long.
Data: <@eìPØ > 40 65 EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001D850EC6540, 992 bytes long.
Data: <P]ìPØ ° ìPØ > 50 5D EC 50 D8 01 00 00 B0 13 EC 50 D8 01 00 00
{89} normal block at 0x000001D850EC0C30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001D850EBE090, 16 bytes long.
Data: < LìPØ > 80 4C EC 50 D8 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001D850EC4C80, 40 bytes long.
Data: < àëPØ 0 ìPØ > 90 E0 EB 50 D8 01 00 00 30 0C EC 50 D8 01 00 00
{66} normal block at 0x000001D850EBDC30, 16 bytes long.
Data: < êÆÏö > 80 EA C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D850EBD410, 16 bytes long.
Data: <@éÆÏö > 40 E9 C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D850EBD2D0, 16 bytes long.
Data: <øWÃÏö > F8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D850EBDCD0, 16 bytes long.
Data: <ØWÃÏö > D8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D850EBDBE0, 16 bytes long.
Data: <P ÃÏö > 50 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D850EBD8C0, 16 bytes long.
Data: <0 ÃÏö > 30 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D850EBE040, 16 bytes long.
Data: <à ÃÏö > E0 02 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D850EBD1E0, 16 bytes long.
Data: < ÃÏö > 10 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D850EBDB90, 16 bytes long.
Data: <p ÃÏö > 70 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D850EBDF00, 16 bytes long.
Data: < ÀÁÏö > 18 C0 C1 CF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra