Task 38619915
| Name | MCL1_A19_A23_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND9912_1 |
| Workunit | 31571182 |
| Created | 19 Apr 2026, 3:10:24 UTC |
| Sent | 19 Apr 2026, 3:10:40 UTC |
| Report deadline | 24 Apr 2026, 3:10:40 UTC |
| Received | 20 Apr 2026, 11:15:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630776 |
| Run time | 3 hours 12 min 48 sec |
| CPU time | 3 hours 7 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,050.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 531.53 MB |
| Peak swap size | 12.61 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:50:42 (35464): wrapper (7.9.26016): starting
06:50:42 (35464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
06:50:43 (35464): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:50:43 (35464): 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
10:46:23 (35464): C:/Windows/system32/cmd.exe exited; CPU time 11253.953125
10:46:23 (35464): 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: 307099061 bytes.
Dumping objects ->
{3835445} normal block at 0x000001F7EF88DC00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835434} normal block at 0x000001F7EF88D490, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835423} normal block at 0x000001F7EDB95AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835412} normal block at 0x000001F7EDB958B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835401} normal block at 0x000001F7EDB95A70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835370} normal block at 0x000001F7EF8D4DF0, 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) : {3835357} normal block at 0x000001F7EDB8E840, 8 bytes long.
Data: < î÷ > 00 00 02 EE F7 01 00 00
{3833973} normal block at 0x000001F7EDB8E570, 8 bytes long.
Data: < à·í÷ > 80 E0 B7 ED F7 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001F7EDB80ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001F7EDB82D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001F7EDB96820, 16 bytes long.
Data: <(t¹í÷ > 28 74 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F7EDB96140, 16 bytes long.
Data: < t¹í÷ > 00 74 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F7EDB908D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001F7EDB97090, 16 bytes long.
Data: <Øs¹í÷ > D8 73 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F7EDB96AA0, 16 bytes long.
Data: <°s¹í÷ > B0 73 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F7EDB964B0, 16 bytes long.
Data: < s¹í÷ > 88 73 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F7EDB96370, 16 bytes long.
Data: <`s¹í÷ > 60 73 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F7EDB955A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001F7EDB97040, 16 bytes long.
Data: <Øηí÷ > D8 CE B7 ED F7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F7EDB90B10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001F7EDB961E0, 16 bytes long.
Data: <°Î·í÷ > B0 CE B7 ED F7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F7EDB96D70, 16 bytes long.
Data: < ηí÷ > 88 CE B7 ED F7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F7EDB96910, 16 bytes long.
Data: <`ηí÷ > 60 CE B7 ED F7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F7EDB96320, 16 bytes long.
Data: <8ηí÷ > 38 CE B7 ED F7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F7EDB96A00, 16 bytes long.
Data: < ηí÷ > 10 CE B7 ED F7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F7EDB96B40, 16 bytes long.
Data: <èÍ·í÷ > E8 CD B7 ED F7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F7EDB90330, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001F7EDB96FF0, 16 bytes long.
Data: <ÀÍ·í÷ > C0 CD B7 ED F7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F7EDB7CDC0, 320 bytes long.
Data: <ðo¹í÷ 0 ¹í÷ > F0 6F B9 ED F7 01 00 00 30 03 B9 ED F7 01 00 00
{282} normal block at 0x000001F7EDB96D20, 16 bytes long.
Data: <@s¹í÷ > 40 73 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F7EDB96EB0, 16 bytes long.
Data: < s¹í÷ > 18 73 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F7EDB90A50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001F7EDB96550, 16 bytes long.
Data: <ðr¹í÷ > F0 72 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F7EDB90450, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001F7EDB96780, 16 bytes long.
Data: <8r¹í÷ > 38 72 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F7EDB96AF0, 16 bytes long.
Data: < r¹í÷ > 10 72 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F7EDB96C80, 16 bytes long.
Data: <èq¹í÷ > E8 71 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F7EDB96E60, 16 bytes long.
Data: <Àq¹í÷ > C0 71 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F7EDB96280, 16 bytes long.
Data: < q¹í÷ > 98 71 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F7EDB96960, 16 bytes long.
Data: <pq¹í÷ > 70 71 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F7EDB96C30, 16 bytes long.
Data: <0U¹í÷ > 30 55 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F7EDB95530, 40 bytes long.
Data: <0l¹í÷ ðM ï÷ > 30 6C B9 ED F7 01 00 00 F0 4D 8D EF F7 01 00 00
{268} normal block at 0x000001F7EDB96E10, 16 bytes long.
Data: <Pq¹í÷ > 50 71 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F7EDB96DC0, 16 bytes long.
Data: <(q¹í÷ > 28 71 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F7EDB906F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001F7EDB96640, 16 bytes long.
Data: < q¹í÷ > 00 71 B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F7EDB97100, 992 bytes long.
Data: <@f¹í÷ ð ¹í÷ > 40 66 B9 ED F7 01 00 00 F0 06 B9 ED F7 01 00 00
{100} normal block at 0x000001F7EDB90630, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001F7EDB8E430, 16 bytes long.
Data: <À[¹í÷ > C0 5B B9 ED F7 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001F7EDB95BC0, 40 bytes long.
Data: <0ä¸í÷ 0 ¹í÷ > 30 E4 B8 ED F7 01 00 00 30 06 B9 ED F7 01 00 00
{77} normal block at 0x000001F7EDB8E7F0, 16 bytes long.
Data: < ê P÷ > 80 EA 06 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001F7EDB8DA80, 16 bytes long.
Data: <@é P÷ > 40 E9 06 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001F7EDB8E520, 16 bytes long.
Data: <øW P÷ > F8 57 03 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F7EDB8DB20, 16 bytes long.
Data: <ØW P÷ > D8 57 03 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F7EDB8E6B0, 16 bytes long.
Data: <P P÷ > 50 04 03 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F7EDB8E160, 16 bytes long.
Data: <0 P÷ > 30 04 03 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F7EDB8E340, 16 bytes long.
Data: <à P÷ > E0 02 03 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F7EDB8E750, 16 bytes long.
Data: < P÷ > 10 04 03 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F7EDB8E020, 16 bytes long.
Data: <p P÷ > 70 04 03 50 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F7EDB8E5C0, 16 bytes long.
Data: < À P÷ > 18 C0 01 50 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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