Task 38614931
| Name | p38_A04_A15_r0_4-QUICO_ATM_OpenFF_p38-5-6-RND2236_1 |
| Workunit | 31566177 |
| Created | 17 Apr 2026, 14:14:02 UTC |
| Sent | 17 Apr 2026, 14:14:21 UTC |
| Report deadline | 22 Apr 2026, 14:14:21 UTC |
| Received | 20 Apr 2026, 12:55:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 612617 |
| Run time | 2 days 0 hours 37 min 9 sec |
| CPU time | 2 days 0 hours 27 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,131.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 644.60 MB |
| Peak swap size | 2.16 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
22:17:10 (9088): wrapper (7.9.26016): starting
22:17:10 (9088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
22:17:12 (9088): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:17:12 (9088): 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\1\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\1\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
23:13:17 (9088): C:/Windows/system32/cmd.exe exited; CPU time 174438.296875
23:13:17 (9088): 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: 2705340519 bytes.
Dumping objects ->
{3835374} normal block at 0x000001BC22061170, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835363} normal block at 0x000001BC22060AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835352} normal block at 0x000001BC22061100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835341} normal block at 0x000001BC22060FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835330} normal block at 0x000001BC22061090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835299} normal block at 0x000001BC225248A0, 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) : {3835286} normal block at 0x000001BC20686D80, 8 bytes long.
Data: < " > 00 00 07 22 BC 01 00 00
{3834049} normal block at 0x000001BC20686DD0, 8 bytes long.
Data: < +X" > A0 2B 58 22 BC 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BC20692DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BC20676180, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001BC20694AF0, 16 bytes long.
Data: < Ni > D8 4E 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BC20694690, 16 bytes long.
Data: < Ni > B0 4E 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BC2068BA40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001BC206943C0, 16 bytes long.
Data: < Ni > 88 4E 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BC20693CE0, 16 bytes long.
Data: <`Ni > 60 4E 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BC20693FB0, 16 bytes long.
Data: <8Ni > 38 4E 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BC20694190, 16 bytes long.
Data: < Ni > 10 4E 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BC2068D750, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001BC206941E0, 16 bytes long.
Data: < h > 18 D1 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BC2068C220, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001BC20694AA0, 16 bytes long.
Data: < h > F0 D0 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BC20694500, 16 bytes long.
Data: < h > C8 D0 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BC20694640, 16 bytes long.
Data: < h > A0 D0 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BC20694140, 16 bytes long.
Data: <x h > 78 D0 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BC20694A50, 16 bytes long.
Data: <P h > 50 D0 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BC20694780, 16 bytes long.
Data: <( h > 28 D0 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BC2068C0A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001BC20693F60, 16 bytes long.
Data: < h > 00 D0 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BC2068D000, 320 bytes long.
Data: <`?i h > 60 3F 69 20 BC 01 00 00 A0 C0 68 20 BC 01 00 00
{274} normal block at 0x000001BC20693E70, 16 bytes long.
Data: < Mi > F0 4D 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BC20693D80, 16 bytes long.
Data: < Mi > C8 4D 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BC2068BC80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001BC206947D0, 16 bytes long.
Data: < Mi > A0 4D 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BC2068BC20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001BC206945F0, 16 bytes long.
Data: < Li > E8 4C 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BC20694000, 16 bytes long.
Data: < Li > C0 4C 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BC206948C0, 16 bytes long.
Data: < Li > 98 4C 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BC20694960, 16 bytes long.
Data: <pLi > 70 4C 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BC20694A00, 16 bytes long.
Data: <HLi > 48 4C 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BC206945A0, 16 bytes long.
Data: < Li > 20 4C 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BC20693BF0, 16 bytes long.
Data: < h > C0 D7 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BC2068D7C0, 40 bytes long.
Data: < ;i HR" > F0 3B 69 20 BC 01 00 00 A0 48 52 22 BC 01 00 00
{260} normal block at 0x000001BC20694370, 16 bytes long.
Data: < Li > 00 4C 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BC20693F10, 16 bytes long.
Data: < Ki > D8 4B 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BC2068C3A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001BC20694550, 16 bytes long.
Data: < Ki > B0 4B 69 20 BC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BC20694BB0, 992 bytes long.
Data: <PEi h > 50 45 69 20 BC 01 00 00 A0 C3 68 20 BC 01 00 00
{92} normal block at 0x000001BC2068C160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001BC20686C90, 16 bytes long.
Data: < h > 10 D9 68 20 BC 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001BC2068D910, 40 bytes long.
Data: < lh ` h > 90 6C 68 20 BC 01 00 00 60 C1 68 20 BC 01 00 00
{67} normal block at 0x000001BC20687460, 16 bytes long.
Data: < f! > 80 EA 66 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BC20687280, 16 bytes long.
Data: <@ f! > 40 E9 66 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BC206869C0, 16 bytes long.
Data: < Wc! > F8 57 63 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BC206874B0, 16 bytes long.
Data: < Wc! > D8 57 63 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BC20687230, 16 bytes long.
Data: <P c! > 50 04 63 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BC206870A0, 16 bytes long.
Data: <0 c! > 30 04 63 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BC20686B50, 16 bytes long.
Data: < c! > E0 02 63 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BC20686EC0, 16 bytes long.
Data: < c! > 10 04 63 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BC206870F0, 16 bytes long.
Data: <p c! > 70 04 63 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BC206875F0, 16 bytes long.
Data: < a! > 18 C0 61 21 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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