Task 38638775
| Name | BACE_A16_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND9404_0 |
| Workunit | 31586498 |
| Created | 30 Apr 2026, 10:34:34 UTC |
| Sent | 30 Apr 2026, 10:34:38 UTC |
| Report deadline | 5 May 2026, 10:34:38 UTC |
| Received | 30 Apr 2026, 13:56:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651829 |
| Run time | 3 hours 21 min 40 sec |
| CPU time | 3 hours 24 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,864.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 617.63 MB |
| Peak swap size | 6.82 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:35:36 (21104): wrapper (7.9.26016): starting
03:35:36 (21104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
03:35:37 (21104): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:35:37 (21104): 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
06:54:58 (21104): C:/Windows/system32/cmd.exe exited; CPU time 12272.328125
06:54:58 (21104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 171392241 bytes.
Dumping objects ->
{3835194} normal block at 0x000001D6CB5B81B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x000001D6CB5B8300, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001D6CB5B8140, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x000001D6CB5B8760, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x000001D6CB5B85A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x000001D6CB558700, 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) : {3835106} normal block at 0x000001D6C97BE020, 8 bytes long.
Data: < ÄÉÖ > 00 00 C4 C9 D6 01 00 00
{3833961} normal block at 0x000001D6C97BD710, 8 bytes long.
Data: < ÚzÉÖ > 10 DA 7A C9 D6 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D6C97B1580, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D6C97B20A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001D6C97C68D0, 16 bytes long.
Data: <¨m|ÉÖ > A8 6D 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D6C97C66A0, 16 bytes long.
Data: < m|ÉÖ > 80 6D 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D6C97BF9D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001D6C97C64C0, 16 bytes long.
Data: <Xm|ÉÖ > 58 6D 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D6C97C5D90, 16 bytes long.
Data: <0m|ÉÖ > 30 6D 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D6C97C6790, 16 bytes long.
Data: < m|ÉÖ > 08 6D 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D6C97C61F0, 16 bytes long.
Data: <àl|ÉÖ > E0 6C 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D6C97C3E70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001D6C97C5B10, 16 bytes long.
Data: <hõzÉÖ > 68 F5 7A C9 D6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D6C97BF910, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001D6C97C6510, 16 bytes long.
Data: <@õzÉÖ > 40 F5 7A C9 D6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D6C97C5AC0, 16 bytes long.
Data: < õzÉÖ > 18 F5 7A C9 D6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D6C97C6A10, 16 bytes long.
Data: <ðôzÉÖ > F0 F4 7A C9 D6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D6C97C6880, 16 bytes long.
Data: <ÈôzÉÖ > C8 F4 7A C9 D6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D6C97C6240, 16 bytes long.
Data: < ôzÉÖ > A0 F4 7A C9 D6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D6C97C6470, 16 bytes long.
Data: <xôzÉÖ > 78 F4 7A C9 D6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D6C97C0450, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001D6C97C6650, 16 bytes long.
Data: <PôzÉÖ > 50 F4 7A C9 D6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D6C97AF450, 320 bytes long.
Data: <Pf|ÉÖ P |ÉÖ > 50 66 7C C9 D6 01 00 00 50 04 7C C9 D6 01 00 00
{276} normal block at 0x000001D6C97C6330, 16 bytes long.
Data: <Àl|ÉÖ > C0 6C 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D6C97C60B0, 16 bytes long.
Data: < l|ÉÖ > 98 6C 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D6C97C02D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001D6C97C5D40, 16 bytes long.
Data: <pl|ÉÖ > 70 6C 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D6C97BF970, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001D6C97C5CA0, 16 bytes long.
Data: <¸k|ÉÖ > B8 6B 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D6C97C6420, 16 bytes long.
Data: < k|ÉÖ > 90 6B 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D6C97C66F0, 16 bytes long.
Data: <hk|ÉÖ > 68 6B 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D6C97C6100, 16 bytes long.
Data: <@k|ÉÖ > 40 6B 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D6C97C6060, 16 bytes long.
Data: < k|ÉÖ > 18 6B 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D6C97C6010, 16 bytes long.
Data: <ðj|ÉÖ > F0 6A 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D6C97C65B0, 16 bytes long.
Data: <`B|ÉÖ > 60 42 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D6C97C4260, 40 bytes long.
Data: <°e|ÉÖ ‡UËÖ > B0 65 7C C9 D6 01 00 00 00 87 55 CB D6 01 00 00
{262} normal block at 0x000001D6C97C5FC0, 16 bytes long.
Data: <Ðj|ÉÖ > D0 6A 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D6C97C5BB0, 16 bytes long.
Data: <¨j|ÉÖ > A8 6A 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D6C97BF790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001D6C97C5CF0, 16 bytes long.
Data: < j|ÉÖ > 80 6A 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D6C97C6A80, 992 bytes long.
Data: <ð\|ÉÖ ÷{ÉÖ > F0 5C 7C C9 D6 01 00 00 90 F7 7B C9 D6 01 00 00
{94} normal block at 0x000001D6C97BFD30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001D6C97BE200, 16 bytes long.
Data: <ðA|ÉÖ > F0 41 7C C9 D6 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001D6C97C41F0, 40 bytes long.
Data: < â{ÉÖ 0ý{ÉÖ > 00 E2 7B C9 D6 01 00 00 30 FD 7B C9 D6 01 00 00
{71} normal block at 0x000001D6C97BDAD0, 16 bytes long.
Data: < ê«s÷ > 80 EA AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D6C97BD940, 16 bytes long.
Data: <@é«s÷ > 40 E9 AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D6C97BE110, 16 bytes long.
Data: <øW¨s÷ > F8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D6C97BDF80, 16 bytes long.
Data: <ØW¨s÷ > D8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D6C97BDC60, 16 bytes long.
Data: <P ¨s÷ > 50 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D6C97BDA80, 16 bytes long.
Data: <0 ¨s÷ > 30 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D6C97BE160, 16 bytes long.
Data: <à ¨s÷ > E0 02 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D6C97BDE90, 16 bytes long.
Data: < ¨s÷ > 10 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D6C97BE0C0, 16 bytes long.
Data: <p ¨s÷ > 70 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D6C97BE1B0, 16 bytes long.
Data: < À¦s÷ > 18 C0 A6 73 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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