Task 38606996
| Name | MCL1_A38_A24_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND0797_1 |
| Workunit | 31560597 |
| Created | 14 Apr 2026, 8:27:36 UTC |
| Sent | 14 Apr 2026, 8:32:48 UTC |
| Report deadline | 19 Apr 2026, 8:32:48 UTC |
| Received | 14 Apr 2026, 12:19:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650421 |
| Run time | 3 hours 42 min 56 sec |
| CPU time | 3 hours 19 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 460.68 MB |
| Peak swap size | 4.99 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:37:27 (39100): wrapper (7.9.26016): starting
17:37:27 (39100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
17:37:28 (39100): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:37:28 (39100): 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
21:19:21 (39100): C:/Windows/system32/cmd.exe exited; CPU time 11972.421875
21:19:21 (39100): 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: 248783609 bytes.
Dumping objects ->
{3835269} normal block at 0x000001BF7A2E4C10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001BF7A2E4BA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000001BF7A2E49E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x000001BF7A2E4DD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001BF7A2E4B30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x000001BF7C343E00, 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) : {3835181} normal block at 0x000001BF7A2DD020, 8 bytes long.
Data: < qz > 00 00 71 7A BF 01 00 00
{3834033} normal block at 0x000001BF7A2DD520, 8 bytes long.
Data: < ,z > C0 D5 2C 7A BF 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BF7A2D0C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BF7A2D1B00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001BF7A2E5D70, 16 bytes long.
Data: < h.z > D8 68 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BF7A2E56E0, 16 bytes long.
Data: < h.z > B0 68 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BF7A2E0B80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001BF7A2E6090, 16 bytes long.
Data: < h.z > 88 68 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BF7A2E5D20, 16 bytes long.
Data: <`h.z > 60 68 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BF7A2E5CD0, 16 bytes long.
Data: <8h.z > 38 68 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BF7A2E5780, 16 bytes long.
Data: < h.z > 10 68 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BF7A2E4F20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001BF7A2E5FF0, 16 bytes long.
Data: <X ,z > 58 B3 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BF7A2E0FA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001BF7A2E5B40, 16 bytes long.
Data: <0 ,z > 30 B3 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BF7A2E5A00, 16 bytes long.
Data: < ,z > 08 B3 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BF7A2E6180, 16 bytes long.
Data: < ,z > E0 B2 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BF7A2E5690, 16 bytes long.
Data: < ,z > B8 B2 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BF7A2E5AF0, 16 bytes long.
Data: < ,z > 90 B2 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BF7A2E59B0, 16 bytes long.
Data: <h ,z > 68 B2 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BF7A2E0E80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001BF7A2E5B90, 16 bytes long.
Data: <@ ,z > 40 B2 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BF7A2CB240, 320 bytes long.
Data: < [.z .z > 90 5B 2E 7A BF 01 00 00 80 0E 2E 7A BF 01 00 00
{270} normal block at 0x000001BF7A2E5820, 16 bytes long.
Data: < g.z > F0 67 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BF7A2E62C0, 16 bytes long.
Data: < g.z > C8 67 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BF7A2E0A60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001BF7A2E5C80, 16 bytes long.
Data: < g.z > A0 67 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BF7A2E12A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001BF7A2E57D0, 16 bytes long.
Data: < f.z > E8 66 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BF7A2E63B0, 16 bytes long.
Data: < f.z > C0 66 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BF7A2E6450, 16 bytes long.
Data: < f.z > 98 66 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BF7A2E5F50, 16 bytes long.
Data: <pf.z > 70 66 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BF7A2E5C30, 16 bytes long.
Data: <Hf.z > 48 66 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BF7A2E6270, 16 bytes long.
Data: < f.z > 20 66 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BF7A2E5870, 16 bytes long.
Data: < L.z > 80 4C 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BF7A2E4C80, 40 bytes long.
Data: <pX.z >4| > 70 58 2E 7A BF 01 00 00 00 3E 34 7C BF 01 00 00
{256} normal block at 0x000001BF7A2E5AA0, 16 bytes long.
Data: < f.z > 00 66 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001BF7A2E5960, 16 bytes long.
Data: < e.z > D8 65 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BF7A2E1240, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001BF7A2E6400, 16 bytes long.
Data: < e.z > B0 65 2E 7A BF 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001BF7A2E65B0, 992 bytes long.
Data: < d.z @ .z > 00 64 2E 7A BF 01 00 00 40 12 2E 7A BF 01 00 00
{88} normal block at 0x000001BF7A2E06A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001BF7A2DD980, 16 bytes long.
Data: < ,z > 90 EC 2C 7A BF 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001BF7A2CEC90, 40 bytes long.
Data: < -z .z > 80 D9 2D 7A BF 01 00 00 A0 06 2E 7A BF 01 00 00
{63} normal block at 0x000001BF7A2DDCF0, 16 bytes long.
Data: < > 80 EA C4 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BF7A2DDCA0, 16 bytes long.
Data: <@ > 40 E9 C4 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BF7A2DDB10, 16 bytes long.
Data: < W > F8 57 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BF7A2DDD90, 16 bytes long.
Data: < W > D8 57 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BF7A2DDED0, 16 bytes long.
Data: <P > 50 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BF7A2DDD40, 16 bytes long.
Data: <0 > 30 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BF7A2DDA70, 16 bytes long.
Data: < > E0 02 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001BF7A2DD7F0, 16 bytes long.
Data: < > 10 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001BF7A2DDAC0, 16 bytes long.
Data: <p > 70 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001BF7A2DD610, 16 bytes long.
Data: < > 18 C0 BF 9B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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