Task 38629545
| Name | hif2a_2_A32_A25_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND5859_0 |
| Workunit | 31578999 |
| Created | 25 Apr 2026, 5:18:06 UTC |
| Sent | 25 Apr 2026, 5:18:38 UTC |
| Report deadline | 30 Apr 2026, 5:18:38 UTC |
| Received | 25 Apr 2026, 21:29:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 583368 |
| Run time | 3 hours 26 min 12 sec |
| CPU time | 3 hours 24 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,958.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 455.30 MB |
| Peak swap size | 9.47 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
20:03:53 (33904): wrapper (7.9.26016): starting
20:03:53 (33904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A25_0.pdb
QB_A32_A25_0.xml
QB_A32_A25.inpcrd
QB_A32_A25_input.yaml
QB_A32_A25.pdb
QB_A32_A25.prmtop
QB_A32_A25_sys.xml
run.bat
run.sh
20:03:54 (33904): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:54 (33904): 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 'D:\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 'D:\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
23:29:02 (33904): C:/Windows/system32/cmd.exe exited; CPU time 12295.859375
23:29:02 (33904): 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: 208154365 bytes.
Dumping objects ->
{3835297} normal block at 0x000001FC86C4CCB0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x000001FC86C4CEE0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x000001FC86C4D420, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835264} normal block at 0x000001FC850709E0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000001FC85070510, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835222} normal block at 0x000001FC86C98250, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001FC86CE8EA0, 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) : {3835208} normal block at 0x000001FC8506D960, 8 bytes long.
Data: < …ü > 00 00 03 85 FC 01 00 00
{3834567} normal block at 0x000001FC86CE9000, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001FC8506D730, 8 bytes long.
Data: < × …ü > 10 D7 05 85 FC 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FC85060C40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FC850624F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001FC85075C80, 16 bytes long.
Data: <xi …ü > 78 69 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FC850757D0, 16 bytes long.
Data: <Pi …ü > 50 69 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FC85071130, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001FC85075730, 16 bytes long.
Data: <(i …ü > 28 69 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FC85075BE0, 16 bytes long.
Data: < i …ü > 00 69 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FC85076090, 16 bytes long.
Data: <Øh …ü > D8 68 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FC85075B90, 16 bytes long.
Data: <°h …ü > B0 68 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FC850704A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001FC85075B40, 16 bytes long.
Data: <H …ü > 48 07 06 85 FC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FC850712B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001FC85075AF0, 16 bytes long.
Data: < …ü > 20 07 06 85 FC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FC85076360, 16 bytes long.
Data: <ø …ü > F8 06 06 85 FC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FC850756E0, 16 bytes long.
Data: <Ð …ü > D0 06 06 85 FC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FC85075AA0, 16 bytes long.
Data: <¨ …ü > A8 06 06 85 FC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FC85076220, 16 bytes long.
Data: < …ü > 80 06 06 85 FC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FC85075E10, 16 bytes long.
Data: <X …ü > 58 06 06 85 FC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FC85071430, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001FC85075F00, 16 bytes long.
Data: <0 …ü > 30 06 06 85 FC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FC85060630, 320 bytes long.
Data: < _ …ü 0 …ü > 00 5F 07 85 FC 01 00 00 30 14 07 85 FC 01 00 00
{275} normal block at 0x000001FC85075EB0, 16 bytes long.
Data: < h …ü > 90 68 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FC85075910, 16 bytes long.
Data: <hh …ü > 68 68 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FC85071190, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001FC85075690, 16 bytes long.
Data: <@h …ü > 40 68 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FC850716D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001FC85075780, 16 bytes long.
Data: < g …ü > 88 67 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FC85076040, 16 bytes long.
Data: <`g …ü > 60 67 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FC85075FF0, 16 bytes long.
Data: <8g …ü > 38 67 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FC85075A00, 16 bytes long.
Data: < g …ü > 10 67 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FC85076400, 16 bytes long.
Data: <èf …ü > E8 66 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FC85075870, 16 bytes long.
Data: <Àf …ü > C0 66 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FC850760E0, 16 bytes long.
Data: <` …ü > 60 06 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FC85070660, 40 bytes long.
Data: <à` …ü P‚Ɇü > E0 60 07 85 FC 01 00 00 50 82 C9 86 FC 01 00 00
{261} normal block at 0x000001FC85075820, 16 bytes long.
Data: < f …ü > A0 66 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FC850762C0, 16 bytes long.
Data: <xf …ü > 78 66 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FC85071250, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001FC850759B0, 16 bytes long.
Data: <Pf …ü > 50 66 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FC85076650, 992 bytes long.
Data: <°Y …ü P …ü > B0 59 07 85 FC 01 00 00 50 12 07 85 FC 01 00 00
{93} normal block at 0x000001FC85071A30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001FC8506D230, 16 bytes long.
Data: <Ð …ü > D0 06 07 85 FC 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001FC850706D0, 40 bytes long.
Data: <0Ò …ü 0 …ü > 30 D2 06 85 FC 01 00 00 30 1A 07 85 FC 01 00 00
{70} normal block at 0x000001FC8506E040, 16 bytes long.
Data: < êD­ö > 80 EA 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FC8506DCD0, 16 bytes long.
Data: <@éD­ö > 40 E9 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FC8506D820, 16 bytes long.
Data: <øWA­ö > F8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FC8506D320, 16 bytes long.
Data: <ØWA­ö > D8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FC8506DAA0, 16 bytes long.
Data: <P A­ö > 50 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FC8506DA00, 16 bytes long.
Data: <0 A­ö > 30 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FC8506DE60, 16 bytes long.
Data: <à A­ö > E0 02 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FC8506D5F0, 16 bytes long.
Data: < A­ö > 10 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FC8506DC80, 16 bytes long.
Data: <p A­ö > 70 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FC8506DA50, 16 bytes long.
Data: < À?­ö > 18 C0 3F AD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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