Task 38601696
| Name | MCL1_A33_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND5620_0 |
| Workunit | 31556215 |
| Created | 9 Apr 2026, 16:29:37 UTC |
| Sent | 9 Apr 2026, 16:29:49 UTC |
| Report deadline | 14 Apr 2026, 16:29:49 UTC |
| Received | 10 Apr 2026, 0:30:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651345 |
| Run time | 3 hours 44 min 22 sec |
| CPU time | 3 hours 22 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,135.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 465.40 MB |
| Peak swap size | 12.62 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:30:02 (6088): wrapper (7.9.26016): starting
15:30:02 (6088): 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
15:30:03 (6088): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:30:03 (6088): 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
19:13:47 (6088): C:/Windows/system32/cmd.exe exited; CPU time 12147.593750
19:13:47 (6088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 167189503 bytes.
Dumping objects ->
{3835564} normal block at 0x000001B11E394C20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835553} normal block at 0x000001B11E394A60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x000001B11E394910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835531} normal block at 0x000001B11E394980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835520} normal block at 0x000001B11E3949F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835489} normal block at 0x000001B120075140, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x000001B11E46EC50, 235 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) : {3835475} normal block at 0x000001B11E38DC70, 8 bytes long.
Data: < 1 ± > 00 00 31 1E B1 01 00 00
{3834699} normal block at 0x000001B11E46EDE0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001B11E38D8B0, 8 bytes long.
Data: <Pâ7 ± > 50 E2 37 1E B1 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B11E381C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B11E3821D0, 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 0x000001B11E3959C0, 16 bytes long.
Data: <Øf9 ± > D8 66 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B11E395830, 16 bytes long.
Data: <°f9 ± > B0 66 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B11E390FB0, 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 0x000001B11E395970, 16 bytes long.
Data: < f9 ± > 88 66 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B11E3956A0, 16 bytes long.
Data: <`f9 ± > 60 66 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B11E395D80, 16 bytes long.
Data: <8f9 ± > 38 66 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B11E396050, 16 bytes long.
Data: < f9 ± > 10 66 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B11E37DF40, 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 0x000001B11E395380, 16 bytes long.
Data: <è±7 ± > E8 B1 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B11E390D10, 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 0x000001B11E395560, 16 bytes long.
Data: <À±7 ± > C0 B1 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B11E395330, 16 bytes long.
Data: < ±7 ± > 98 B1 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B11E3952E0, 16 bytes long.
Data: <p±7 ± > 70 B1 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B11E395920, 16 bytes long.
Data: <H±7 ± > 48 B1 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B11E395D30, 16 bytes long.
Data: < ±7 ± > 20 B1 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B11E395BF0, 16 bytes long.
Data: <ø°7 ± > F8 B0 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B11E3915B0, 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 0x000001B11E395290, 16 bytes long.
Data: <а7 ± > D0 B0 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B11E37B0D0, 320 bytes long.
Data: < R9 ± ° 9 ± > 90 52 39 1E B1 01 00 00 B0 15 39 1E B1 01 00 00
{271} normal block at 0x000001B11E395C40, 16 bytes long.
Data: <ðe9 ± > F0 65 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B11E395F60, 16 bytes long.
Data: <Èe9 ± > C8 65 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B11E391370, 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 0x000001B11E3953D0, 16 bytes long.
Data: < e9 ± > A0 65 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B11E391850, 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 0x000001B11E395880, 16 bytes long.
Data: <èd9 ± > E8 64 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B11E395790, 16 bytes long.
Data: <Àd9 ± > C0 64 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B11E395240, 16 bytes long.
Data: < d9 ± > 98 64 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B11E395A10, 16 bytes long.
Data: <pd9 ± > 70 64 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B11E395E70, 16 bytes long.
Data: <Hd9 ± > 48 64 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B11E3955B0, 16 bytes long.
Data: < d9 ± > 20 64 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B11E395C90, 16 bytes long.
Data: <ð½7 ± > F0 BD 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B11E37BDF0, 40 bytes long.
Data: < \9 ± @Q ± > 90 5C 39 1E B1 01 00 00 40 51 07 20 B1 01 00 00
{257} normal block at 0x000001B11E396190, 16 bytes long.
Data: < d9 ± > 00 64 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B11E3958D0, 16 bytes long.
Data: <Øc9 ± > D8 63 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B11E391130, 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 0x000001B11E395510, 16 bytes long.
Data: <°c9 ± > B0 63 39 1E B1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B11E3963B0, 992 bytes long.
Data: < U9 ± 0 9 ± > 10 55 39 1E B1 01 00 00 30 11 39 1E B1 01 00 00
{89} normal block at 0x000001B11E390CB0, 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 0x000001B11E38DDB0, 16 bytes long.
Data: < ï7 ± > 10 EF 37 1E B1 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001B11E37EF10, 40 bytes long.
Data: <°Ý8 ± ° 9 ± > B0 DD 38 1E B1 01 00 00 B0 0C 39 1E B1 01 00 00
{66} normal block at 0x000001B11E38D720, 16 bytes long.
Data: < ê›Äö > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B11E38DC20, 16 bytes long.
Data: <@é›Äö > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B11E38E030, 16 bytes long.
Data: <øW Äö > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B11E38D860, 16 bytes long.
Data: <ØW Äö > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B11E38E210, 16 bytes long.
Data: <P Äö > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B11E38DD60, 16 bytes long.
Data: <0 Äö > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B11E38D6D0, 16 bytes long.
Data: <à Äö > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B11E38DAE0, 16 bytes long.
Data: < Äö > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B11E38D630, 16 bytes long.
Data: <p Äö > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B11E38D810, 16 bytes long.
Data: < À–Äö > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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