Task 38642893
| Name | BACE_A18_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND1130_0 |
| Workunit | 31589526 |
| Created | 7 May 2026, 5:46:36 UTC |
| Sent | 7 May 2026, 5:46:39 UTC |
| Report deadline | 12 May 2026, 5:46:39 UTC |
| Received | 7 May 2026, 12:10:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 485535 |
| Run time | 6 hours 19 min 49 sec |
| CPU time | 5 hours 56 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,201.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 573.93 MB |
| Peak swap size | 2.24 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:50:24 (3352): wrapper (7.9.26016): starting
07:50:24 (3352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A07_0.pdb
QB_A18_A07_0.xml
QB_A18_A07.inpcrd
QB_A18_A07_input.yaml
QB_A18_A07.pdb
QB_A18_A07.prmtop
QB_A18_A07_sys.xml
run.bat
run.sh
07:50:26 (3352): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:50:26 (3352): 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
14:08:36 (3352): C:/Windows/system32/cmd.exe exited; CPU time 21402.875000
14:08:36 (3352): 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: 296456625 bytes.
Dumping objects ->
{3835180} normal block at 0x000001AB18FA1A70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x000001AB18FA16F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x000001AB18FA1B50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835147} normal block at 0x000001AB18FA1AE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x000001AB18FA18B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835105} normal block at 0x000001AB1907B440, 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) : {3835092} normal block at 0x000001AB17535B30, 8 bytes long.
Data: < Q « > 00 00 51 17 AB 01 00 00
{3833947} normal block at 0x000001AB17536210, 8 bytes long.
Data: <°l « > B0 6C 0D 19 AB 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001AB17540A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AB17525C40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001AB17542420, 16 bytes long.
Data: <Ø,T « > D8 2C 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AB175423D0, 16 bytes long.
Data: <°,T « > B0 2C 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AB1753B7B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001AB17542650, 16 bytes long.
Data: < ,T « > 88 2C 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AB17542330, 16 bytes long.
Data: <`,T « > 60 2C 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AB175422E0, 16 bytes long.
Data: <8,T « > 38 2C 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AB17541B60, 16 bytes long.
Data: < ,T « > 10 2C 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AB1753A420, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001AB17541AC0, 16 bytes long.
Data: <Ø[R « > D8 5B 52 17 AB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AB1753B4B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001AB17542290, 16 bytes long.
Data: <°[R « > B0 5B 52 17 AB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AB17541ED0, 16 bytes long.
Data: < [R « > 88 5B 52 17 AB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AB17541A70, 16 bytes long.
Data: <`[R « > 60 5B 52 17 AB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AB17541E80, 16 bytes long.
Data: <8[R « > 38 5B 52 17 AB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AB17541FC0, 16 bytes long.
Data: < [R « > 10 5B 52 17 AB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AB175419D0, 16 bytes long.
Data: <èZR « > E8 5A 52 17 AB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001AB1753C0B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001AB17541E30, 16 bytes long.
Data: <ÀZR « > C0 5A 52 17 AB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AB17525AC0, 320 bytes long.
Data: <0 T « °ÀS « > 30 1E 54 17 AB 01 00 00 B0 C0 53 17 AB 01 00 00
{269} normal block at 0x000001AB175418E0, 16 bytes long.
Data: <ð+T « > F0 2B 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AB17541DE0, 16 bytes long.
Data: <È+T « > C8 2B 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AB1753C230, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001AB17542510, 16 bytes long.
Data: < +T « > A0 2B 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AB1753BDB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001AB17542740, 16 bytes long.
Data: <è*T « > E8 2A 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AB17542150, 16 bytes long.
Data: <À*T « > C0 2A 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AB17542240, 16 bytes long.
Data: < *T « > 98 2A 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AB17541980, 16 bytes long.
Data: <p*T « > 70 2A 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AB175421F0, 16 bytes long.
Data: <H*T « > 48 2A 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AB17541840, 16 bytes long.
Data: < *T « > 20 2A 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AB17541A20, 16 bytes long.
Data: <À¦S « > C0 A6 53 17 AB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001AB1753A6C0, 40 bytes long.
Data: < T « @´ « > 20 1A 54 17 AB 01 00 00 40 B4 07 19 AB 01 00 00
{255} normal block at 0x000001AB17542100, 16 bytes long.
Data: < *T « > 00 2A 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001AB17541F20, 16 bytes long.
Data: <Ø)T « > D8 29 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001AB1753BD50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001AB17541F70, 16 bytes long.
Data: <°)T « > B0 29 54 17 AB 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001AB175429B0, 992 bytes long.
Data: <p T « P S « > 70 1F 54 17 AB 01 00 00 50 BD 53 17 AB 01 00 00
{87} normal block at 0x000001AB1753B5D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001AB17535AE0, 16 bytes long.
Data: < S « > 80 A1 53 17 AB 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001AB1753A180, 40 bytes long.
Data: <àZS « еS « > E0 5A 53 17 AB 01 00 00 D0 B5 53 17 AB 01 00 00
{64} normal block at 0x000001AB17535EF0, 16 bytes long.
Data: < êø ÷ > 80 EA F8 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AB17535590, 16 bytes long.
Data: <@éø ÷ > 40 E9 F8 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AB17535C70, 16 bytes long.
Data: <øWõ ÷ > F8 57 F5 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AB17535400, 16 bytes long.
Data: <ØWõ ÷ > D8 57 F5 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AB17535540, 16 bytes long.
Data: <P õ ÷ > 50 04 F5 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AB175359A0, 16 bytes long.
Data: <0 õ ÷ > 30 04 F5 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001AB17536120, 16 bytes long.
Data: <à õ ÷ > E0 02 F5 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001AB17536030, 16 bytes long.
Data: < õ ÷ > 10 04 F5 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001AB175360D0, 16 bytes long.
Data: <p õ ÷ > 70 04 F5 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001AB175357C0, 16 bytes long.
Data: < Àó ÷ > 18 C0 F3 98 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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