Task 38599442
| Name | p38_A30_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND3922_0 |
| Workunit | 31554359 |
| Created | 8 Apr 2026, 17:54:06 UTC |
| Sent | 8 Apr 2026, 17:54:14 UTC |
| Report deadline | 13 Apr 2026, 17:54:14 UTC |
| Received | 8 Apr 2026, 20:25:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650482 |
| Run time | 2 hours 30 min 44 sec |
| CPU time | 2 hours 24 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 62,982.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 736.54 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
19:55:00 (16548): wrapper (7.9.26016): starting
19:55:00 (16548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
19:55:01 (16548): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:55:01 (16548): 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\31\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\31\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
22:25:05 (16548): C:/Windows/system32/cmd.exe exited; CPU time 8694.140625
22:25:05 (16548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 136650959 bytes.
Dumping objects ->
{3835629} normal block at 0x00000244A7E061E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835618} normal block at 0x00000244A7E06640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835607} normal block at 0x00000244A7E065D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835596} normal block at 0x00000244A7E06870, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835585} normal block at 0x00000244A7E06800, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835554} normal block at 0x00000244A9B957B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835543} normal block at 0x00000244A9BADFD0, 102 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) : {3835540} normal block at 0x00000244A7DFD3F0, 8 bytes long.
Data: < Ú§D > 00 00 DA A7 44 02 00 00
{3834716} normal block at 0x00000244A9BAE550, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x00000244A7DFD210, 8 bytes long.
Data: < êí§D > 80 EA ED A7 44 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000244A7DF0EC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000244A7DF1D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000244A7E04990, 16 bytes long.
Data: <(`à§D > 28 60 E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000244A7E04E90, 16 bytes long.
Data: < `à§D > 00 60 E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000244A7E00660, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000244A7E05200, 16 bytes long.
Data: <Ø_à§D > D8 5F E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000244A7E04C10, 16 bytes long.
Data: <°_à§D > B0 5F E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000244A7E05840, 16 bytes long.
Data: < _à§D > 88 5F E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000244A7E05070, 16 bytes long.
Data: <`_à§D > 60 5F E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000244A7E06560, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000244A7E05020, 16 bytes long.
Data: <HúÞ§D > 48 FA DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000244A7E00780, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000244A7E057F0, 16 bytes long.
Data: < úÞ§D > 20 FA DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000244A7E04BC0, 16 bytes long.
Data: <øùÞ§D > F8 F9 DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000244A7E05160, 16 bytes long.
Data: <ÐùÞ§D > D0 F9 DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000244A7E05750, 16 bytes long.
Data: <¨ùÞ§D > A8 F9 DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000244A7E04E40, 16 bytes long.
Data: < ùÞ§D > 80 F9 DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000244A7E05700, 16 bytes long.
Data: <XùÞ§D > 58 F9 DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000244A7E00600, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000244A7E05570, 16 bytes long.
Data: <0ùÞ§D > 30 F9 DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000244A7DEF930, 320 bytes long.
Data: <pUà§D à§D > 70 55 E0 A7 44 02 00 00 00 06 E0 A7 44 02 00 00
{273} normal block at 0x00000244A7E055C0, 16 bytes long.
Data: <@_à§D > 40 5F E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000244A7E04AD0, 16 bytes long.
Data: < _à§D > 18 5F E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000244A7E00840, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000244A7E04D50, 16 bytes long.
Data: <ð^à§D > F0 5E E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000244A7E00BA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000244A7E04A30, 16 bytes long.
Data: <8^à§D > 38 5E E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000244A7E04DA0, 16 bytes long.
Data: < ^à§D > 10 5E E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000244A7E04FD0, 16 bytes long.
Data: <è]à§D > E8 5D E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000244A7E04D00, 16 bytes long.
Data: <À]à§D > C0 5D E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000244A7E04F30, 16 bytes long.
Data: < ]à§D > 98 5D E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000244A7E05340, 16 bytes long.
Data: <p]à§D > 70 5D E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000244A7E04B70, 16 bytes long.
Data: <°ÇÞ§D > B0 C7 DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000244A7DEC7B0, 40 bytes long.
Data: <pKà§D °W¹©D > 70 4B E0 A7 44 02 00 00 B0 57 B9 A9 44 02 00 00
{259} normal block at 0x00000244A7E053E0, 16 bytes long.
Data: <P]à§D > 50 5D E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000244A7E05610, 16 bytes long.
Data: <(]à§D > 28 5D E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000244A7E00C60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000244A7E054D0, 16 bytes long.
Data: < ]à§D > 00 5D E0 A7 44 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000244A7E05D00, 992 bytes long.
Data: <ÐTà§D ` à§D > D0 54 E0 A7 44 02 00 00 60 0C E0 A7 44 02 00 00
{91} normal block at 0x00000244A7E010E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000244A7DFD350, 16 bytes long.
Data: <P²Þ§D > 50 B2 DE A7 44 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000244A7DEB250, 40 bytes long.
Data: <PÓߧD à à§D > 50 D3 DF A7 44 02 00 00 E0 10 E0 A7 44 02 00 00
{68} normal block at 0x00000244A7DFD030, 16 bytes long.
Data: < ê Kö > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000244A7DFDCB0, 16 bytes long.
Data: <@é Kö > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000244A7DFCFE0, 16 bytes long.
Data: <øW Kö > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000244A7DFCF90, 16 bytes long.
Data: <ØW Kö > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000244A7DFCF40, 16 bytes long.
Data: <P Kö > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000244A7DFDC60, 16 bytes long.
Data: <0 Kö > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000244A7DFD490, 16 bytes long.
Data: <à Kö > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000244A7DFD8F0, 16 bytes long.
Data: < Kö > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000244A7DFD670, 16 bytes long.
Data: <p Kö > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000244A7DFD300, 16 bytes long.
Data: < À Kö > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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