Task 38602853
| Name | MCL1_A22_A24_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND2882_0 |
| Workunit | 31557197 |
| Created | 10 Apr 2026, 8:12:07 UTC |
| Sent | 10 Apr 2026, 8:12:13 UTC |
| Report deadline | 15 Apr 2026, 8:12:13 UTC |
| Received | 12 Apr 2026, 15:32:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 575758 |
| Run time | 13 hours 44 min 12 sec |
| CPU time | 11 hours 31 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,071.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 532.46 MB |
| Peak swap size | 4.98 GB |
| Peak disk usage | 3.52 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:07:03 (40340): wrapper (7.9.26016): starting
03:07:03 (40340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
03:07:07 (40340): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:07:07 (40340): 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\10\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\10\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
17:31:02 (40340): C:/Windows/system32/cmd.exe exited; CPU time 41508.234375
17:31:02 (40340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 1032312095 bytes.
Dumping objects ->
{3835453} normal block at 0x000001914EC79340, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835442} normal block at 0x000001914EC79420, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835431} normal block at 0x000001914EC79500, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835420} normal block at 0x000001914EC790A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835409} normal block at 0x000001914EC79960, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835378} normal block at 0x00000191508FBBA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835365} normal block at 0x000001914EC4D530, 8 bytes long.
Data: < ÿN‘ > 00 00 FF 4E 91 01 00 00
{3833975} normal block at 0x000001914EC4E070, 8 bytes long.
Data: < ÝÃN‘ > 10 DD C3 4E 91 01 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001914EC40B00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001914EC41CF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x000001914EC56110, 16 bytes long.
Data: < mÅN‘ > 18 6D C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001914EC568E0, 16 bytes long.
Data: <ðlÅN‘ > F0 6C C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001914EC4F790, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x000001914EC565C0, 16 bytes long.
Data: <ÈlÅN‘ > C8 6C C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001914EC56020, 16 bytes long.
Data: < lÅN‘ > A0 6C C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001914EC55C60, 16 bytes long.
Data: <xlÅN‘ > 78 6C C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001914EC55E90, 16 bytes long.
Data: <PlÅN‘ > 50 6C C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001914EC511F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x000001914EC55C10, 16 bytes long.
Data: <8-ÄN‘ > 38 2D C4 4E 91 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001914EC50030, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000001914EC55D00, 16 bytes long.
Data: < -ÄN‘ > 10 2D C4 4E 91 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001914EC56520, 16 bytes long.
Data: <è,ÄN‘ > E8 2C C4 4E 91 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001914EC56890, 16 bytes long.
Data: <À,ÄN‘ > C0 2C C4 4E 91 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001914EC55BC0, 16 bytes long.
Data: < ,ÄN‘ > 98 2C C4 4E 91 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001914EC560C0, 16 bytes long.
Data: <p,ÄN‘ > 70 2C C4 4E 91 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001914EC56070, 16 bytes long.
Data: <H,ÄN‘ > 48 2C C4 4E 91 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001914EC4F730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000001914EC56840, 16 bytes long.
Data: < ,ÄN‘ > 20 2C C4 4E 91 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001914EC42C20, 320 bytes long.
Data: <@hÅN‘ 0÷ÄN‘ > 40 68 C5 4E 91 01 00 00 30 F7 C4 4E 91 01 00 00
{283} normal block at 0x000001914EC56480, 16 bytes long.
Data: <0lÅN‘ > 30 6C C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001914EC55FD0, 16 bytes long.
Data: < lÅN‘ > 08 6C C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001914EC505D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x000001914EC562A0, 16 bytes long.
Data: <àkÅN‘ > E0 6B C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001914EC50450, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000001914EC56980, 16 bytes long.
Data: <(kÅN‘ > 28 6B C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001914EC56610, 16 bytes long.
Data: < kÅN‘ > 00 6B C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001914EC55E40, 16 bytes long.
Data: <ØjÅN‘ > D8 6A C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001914EC567A0, 16 bytes long.
Data: <°jÅN‘ > B0 6A C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001914EC55AD0, 16 bytes long.
Data: < jÅN‘ > 88 6A C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001914EC564D0, 16 bytes long.
Data: <`jÅN‘ > 60 6A C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001914EC55F30, 16 bytes long.
Data: <P ÅN‘ > 50 16 C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001914EC51650, 40 bytes long.
Data: <0_ÅN‘  » P‘ > 30 5F C5 4E 91 01 00 00 A0 BB 8F 50 91 01 00 00
{269} normal block at 0x000001914EC55B70, 16 bytes long.
Data: <@jÅN‘ > 40 6A C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001914EC567F0, 16 bytes long.
Data: < jÅN‘ > 18 6A C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001914EC4FEB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000001914EC55A80, 16 bytes long.
Data: <ðiÅN‘ > F0 69 C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001914EC569F0, 992 bytes long.
Data: < ZÅN‘ °þÄN‘ > 80 5A C5 4E 91 01 00 00 B0 FE C4 4E 91 01 00 00
{101} normal block at 0x000001914EC4F7F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000001914EC4E020, 16 bytes long.
Data: <à ÅN‘ > E0 15 C5 4E 91 01 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001914EC515E0, 40 bytes long.
Data: < àÄN‘ ð÷ÄN‘ > 20 E0 C4 4E 91 01 00 00 F0 F7 C4 4E 91 01 00 00
{78} normal block at 0x000001914EC4DFD0, 16 bytes long.
Data: < êÙÕ÷ > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001914EC4DF30, 16 bytes long.
Data: <@éÙÕ÷ > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001914EC4DE40, 16 bytes long.
Data: <øWÖÕ÷ > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001914EC4E200, 16 bytes long.
Data: <ØWÖÕ÷ > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001914EC4E2A0, 16 bytes long.
Data: <P ÖÕ÷ > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001914EC4E1B0, 16 bytes long.
Data: <0 ÖÕ÷ > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001914EC4E390, 16 bytes long.
Data: <à ÖÕ÷ > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001914EC4D760, 16 bytes long.
Data: < ÖÕ÷ > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001914EC4E160, 16 bytes long.
Data: <p ÖÕ÷ > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001914EC4D4E0, 16 bytes long.
Data: < ÀÔÕ÷ > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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