Task 38610720
| Name | hif2a_A41_A38_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND5346_1 |
| Workunit | 31563568 |
| Created | 15 Apr 2026, 12:28:23 UTC |
| Sent | 15 Apr 2026, 12:28:35 UTC |
| Report deadline | 20 Apr 2026, 12:28:35 UTC |
| Received | 15 Apr 2026, 16:20:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650006 |
| Run time | 2 hours 56 min 45 sec |
| CPU time | 2 hours 42 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,168.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 414.42 MB |
| Peak swap size | 6.58 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:23:12 (10432): wrapper (7.9.26016): starting
14:23:12 (10432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
14:23:13 (10432): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:23:13 (10432): 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
17:18:41 (10432): C:/Windows/system32/cmd.exe exited; CPU time 9765.796875
17:18:41 (10432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 206291675 bytes.
Dumping objects ->
{3835205} normal block at 0x000002128C080990, 48 bytes long.
Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835194} normal block at 0x000002128C1C5D60, 32 bytes long.
Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835183} normal block at 0x000002128C1C6300, 32 bytes long.
Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835172} normal block at 0x000002128C1C6120, 32 bytes long.
Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835161} normal block at 0x000002128C1C62A0, 32 bytes long.
Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C
{3835130} normal block at 0x000002128C080E60, 48 bytes long.
Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x000002128A5772A0, 8 bytes long.
Data: < QŠ > 00 00 51 8A 12 02 00 00
{3833971} normal block at 0x000002128A577020, 8 bytes long.
Data: < z Π> 00 7A 1C 8C 12 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002128A581CC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002128A582BC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000002128A582F80, 16 bytes long.
Data: <(EXŠ > 28 45 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002128A583840, 16 bytes long.
Data: < EXŠ > 00 45 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002128A57C360, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000002128A583C00, 16 bytes long.
Data: <ØDXŠ > D8 44 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002128A583B60, 16 bytes long.
Data: <°DXŠ > B0 44 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002128A5837F0, 16 bytes long.
Data: < DXŠ > 88 44 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002128A583D40, 16 bytes long.
Data: <`DXŠ > 60 44 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002128A57E110, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000002128A5839D0, 16 bytes long.
Data: <8ÂVŠ > 38 C2 56 8A 12 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002128A57C660, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000002128A583750, 16 bytes long.
Data: < ÂVŠ > 10 C2 56 8A 12 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002128A583700, 16 bytes long.
Data: <èÁVŠ > E8 C1 56 8A 12 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002128A582F30, 16 bytes long.
Data: <ÀÁVŠ > C0 C1 56 8A 12 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002128A583AC0, 16 bytes long.
Data: < ÁVŠ > 98 C1 56 8A 12 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002128A5837A0, 16 bytes long.
Data: <pÁVŠ > 70 C1 56 8A 12 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002128A5836B0, 16 bytes long.
Data: <HÁVŠ > 48 C1 56 8A 12 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002128A57BEE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000002128A583480, 16 bytes long.
Data: < ÁVŠ > 20 C1 56 8A 12 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002128A56C120, 320 bytes long.
Data: < 4XŠ à¾WŠ > 80 34 58 8A 12 02 00 00 E0 BE 57 8A 12 02 00 00
{281} normal block at 0x000002128A583340, 16 bytes long.
Data: <@DXŠ > 40 44 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002128A5832F0, 16 bytes long.
Data: < DXŠ > 18 44 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002128A57C9C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000002128A583B10, 16 bytes long.
Data: <ðCXŠ > F0 43 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002128A57C3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000002128A5832A0, 16 bytes long.
Data: <8CXŠ > 38 43 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002128A583250, 16 bytes long.
Data: < CXŠ > 10 43 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002128A583CF0, 16 bytes long.
Data: <èBXŠ > E8 42 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002128A583610, 16 bytes long.
Data: <ÀBXŠ > C0 42 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002128A582FD0, 16 bytes long.
Data: < BXŠ > 98 42 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002128A583660, 16 bytes long.
Data: <pBXŠ > 70 42 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002128A583200, 16 bytes long.
Data: < ÞWŠ > 00 DE 57 8A 12 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002128A57DE00, 40 bytes long.
Data: < 2XŠ ` Œ > 00 32 58 8A 12 02 00 00 60 0E 08 8C 12 02 00 00
{267} normal block at 0x000002128A583890, 16 bytes long.
Data: <PBXŠ > 50 42 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002128A583CA0, 16 bytes long.
Data: <(BXŠ > 28 42 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002128A57C480, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000002128A583160, 16 bytes long.
Data: < BXŠ > 00 42 58 8A 12 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002128A584200, 992 bytes long.
Data: <`1XŠ ÄWŠ > 60 31 58 8A 12 02 00 00 80 C4 57 8A 12 02 00 00
{99} normal block at 0x000002128A57C180, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000002128A577160, 16 bytes long.
Data: <0àWŠ > 30 E0 57 8A 12 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000002128A57E030, 40 bytes long.
Data: <`qWŠ ÁWŠ > 60 71 57 8A 12 02 00 00 80 C1 57 8A 12 02 00 00
{76} normal block at 0x000002128A577D40, 16 bytes long.
Data: < ê;{÷ > 80 EA 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002128A577C00, 16 bytes long.
Data: <@é;{÷ > 40 E9 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002128A577C50, 16 bytes long.
Data: <øW8{÷ > F8 57 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002128A577B10, 16 bytes long.
Data: <ØW8{÷ > D8 57 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002128A577570, 16 bytes long.
Data: <P 8{÷ > 50 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002128A577110, 16 bytes long.
Data: <0 8{÷ > 30 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002128A577CF0, 16 bytes long.
Data: <à 8{÷ > E0 02 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002128A577890, 16 bytes long.
Data: < 8{÷ > 10 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002128A577390, 16 bytes long.
Data: <p 8{÷ > 70 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002128A577A70, 16 bytes long.
Data: < À6{÷ > 18 C0 36 7B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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