Task 38614201
| Name | hif2a_A14_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND9004_0 |
| Workunit | 31566581 |
| Created | 17 Apr 2026, 10:27:14 UTC |
| Sent | 17 Apr 2026, 10:27:16 UTC |
| Report deadline | 22 Apr 2026, 10:27:16 UTC |
| Received | 17 Apr 2026, 20:27:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651345 |
| Run time | 4 hours 1 min 37 sec |
| CPU time | 3 hours 27 min 41 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 | 439.74 MB |
| Peak swap size | 12.57 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:17:26 (20100): wrapper (7.9.26016): starting
11:17:26 (20100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
11:17:27 (20100): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:17:27 (20100): 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
15:18:30 (20100): C:/Windows/system32/cmd.exe exited; CPU time 12461.468750
15:18:30 (20100): 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: 175709917 bytes.
Dumping objects ->
{3835552} normal block at 0x0000020F3E4D38B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835541} normal block at 0x0000020F3E4D3AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835530} normal block at 0x0000020F3E4D3E60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835519} normal block at 0x0000020F3E4D37D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x0000020F3E4D3760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835477} normal block at 0x0000020F401A48E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835466} normal block at 0x0000020F3E4D3FD0, 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) : {3835463} normal block at 0x0000020F3E4CD8D0, 8 bytes long.
Data: < J> > 00 00 4A 3E 0F 02 00 00
{3834687} normal block at 0x0000020F3E4D4100, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833939} normal block at 0x0000020F3E4CD1F0, 8 bytes long.
Data: < ÓK> > 20 D3 4B 3E 0F 02 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x0000020F3E4C0B00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020F3E4C15F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{285} normal block at 0x0000020F3E4D5150, 16 bytes long.
Data: <ØYM> > D8 59 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020F3E4D4F70, 16 bytes long.
Data: <°YM> > B0 59 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020F3E4D01E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{282} normal block at 0x0000020F3E4D4B10, 16 bytes long.
Data: < YM> > 88 59 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020F3E4D4660, 16 bytes long.
Data: <`YM> > 60 59 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020F3E4D45C0, 16 bytes long.
Data: <8YM> > 38 59 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020F3E4D4AC0, 16 bytes long.
Data: < YM> > 10 59 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020F3E4BEA20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{277} normal block at 0x0000020F3E4D4570, 16 bytes long.
Data: <¨îK> > A8 EE 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020F3E4CFE80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{275} normal block at 0x0000020F3E4D4930, 16 bytes long.
Data: < îK> > 80 EE 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020F3E4D4750, 16 bytes long.
Data: <XîK> > 58 EE 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020F3E4D4F20, 16 bytes long.
Data: <0îK> > 30 EE 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020F3E4D4D40, 16 bytes long.
Data: < îK> > 08 EE 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020F3E4D4ED0, 16 bytes long.
Data: <àíK> > E0 ED 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020F3E4D48E0, 16 bytes long.
Data: <¸íK> > B8 ED 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020F3E4D0180, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x0000020F3E4D4CF0, 16 bytes long.
Data: < íK> > 90 ED 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020F3E4BED90, 320 bytes long.
Data: <ðLM> M> > F0 4C 4D 3E 0F 02 00 00 80 01 4D 3E 0F 02 00 00
{265} normal block at 0x0000020F3E4D4C50, 16 bytes long.
Data: <ðXM> > F0 58 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020F3E4D42F0, 16 bytes long.
Data: <ÈXM> > C8 58 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020F3E4D03C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{262} normal block at 0x0000020F3E4D4CA0, 16 bytes long.
Data: < XM> > A0 58 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020F3E4D0420, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{260} normal block at 0x0000020F3E4D49D0, 16 bytes long.
Data: <èWM> > E8 57 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020F3E4D4840, 16 bytes long.
Data: <ÀWM> > C0 57 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020F3E4D4A20, 16 bytes long.
Data: < WM> > 98 57 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020F3E4D5240, 16 bytes long.
Data: <pWM> > 70 57 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020F3E4D4E80, 16 bytes long.
Data: <HWM> > 48 57 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020F3E4D4890, 16 bytes long.
Data: < WM> > 20 57 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000020F3E4D51A0, 16 bytes long.
Data: < êK> > 90 EA 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000020F3E4BEA90, 40 bytes long.
Data: < QM> àH @ > A0 51 4D 3E 0F 02 00 00 E0 48 1A 40 0F 02 00 00
{251} normal block at 0x0000020F3E4D43E0, 16 bytes long.
Data: < WM> > 00 57 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000020F3E4D4E30, 16 bytes long.
Data: <ØVM> > D8 56 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000020F3E4D0000, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x0000020F3E4D4DE0, 16 bytes long.
Data: <°VM> > B0 56 4D 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x0000020F3E4D56B0, 992 bytes long.
Data: <àMM> M> > E0 4D 4D 3E 0F 02 00 00 00 00 4D 3E 0F 02 00 00
{83} normal block at 0x0000020F3E4D06C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x0000020F3E4CDA60, 16 bytes long.
Data: <PÂK> > 50 C2 4B 3E 0F 02 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000020F3E4BC250, 40 bytes long.
Data: <`ÚL> À M> > 60 DA 4C 3E 0F 02 00 00 C0 06 4D 3E 0F 02 00 00
{60} normal block at 0x0000020F3E4CD3D0, 16 bytes long.
Data: < êD’ö > 80 EA 44 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020F3E4CCF70, 16 bytes long.
Data: <@éD’ö > 40 E9 44 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000020F3E4CDAB0, 16 bytes long.
Data: <øWA’ö > F8 57 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000020F3E4CCD40, 16 bytes long.
Data: <ØWA’ö > D8 57 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000020F3E4CCDE0, 16 bytes long.
Data: <P A’ö > 50 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000020F3E4CCCA0, 16 bytes long.
Data: <0 A’ö > 30 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000020F3E4CCFC0, 16 bytes long.
Data: <à A’ö > E0 02 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000020F3E4CCE80, 16 bytes long.
Data: < A’ö > 10 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000020F3E4CCC00, 16 bytes long.
Data: <p A’ö > 70 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x0000020F3E4CD560, 16 bytes long.
Data: < À?’ö > 18 C0 3F 92 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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