Task 38621916
| Name | MCL1_A22_A04_r0_2-QUICO_ATM_OpenFF_MCL1-3-6-RND6277_0 |
| Workunit | 31572752 |
| Created | 20 Apr 2026, 12:10:17 UTC |
| Sent | 20 Apr 2026, 12:10:24 UTC |
| Report deadline | 25 Apr 2026, 12:10:24 UTC |
| Received | 20 Apr 2026, 16:05:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648094 |
| Run time | 3 hours 44 min 28 sec |
| CPU time | 3 hours 19 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 468.11 MB |
| Peak swap size | 12.61 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:11:10 (13268): wrapper (7.9.26016): starting
07:11:10 (13268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A04_0.pdb
QB_A22_A04_0.xml
QB_A22_A04.inpcrd
QB_A22_A04_input.yaml
QB_A22_A04.pdb
QB_A22_A04.prmtop
QB_A22_A04_sys.xml
run.bat
run.sh
07:11:11 (13268): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:11:11 (13268): 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
10:55:05 (13268): C:/Windows/system32/cmd.exe exited; CPU time 11992.250000
10:55:05 (13268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 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: 157432675 bytes.
Dumping objects ->
{3835567} normal block at 0x000001D89B152C70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001D89B152C00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001D89B152D50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001D89B152DC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001D89B152F80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001D89CE45E20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001D89B1501B0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835478} normal block at 0x000001D89B14D460, 8 bytes long.
Data: < ݯ > 00 00 0C 9B D8 01 00 00
{3834701} normal block at 0x000001D89B13E060, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001D89B14CE70, 8 bytes long.
Data: <À3 ›Ø > C0 33 15 9B D8 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D89B141040, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D89B142220, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001D89B154440, 16 bytes long.
Data: <èO ›Ø > E8 4F 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D89B154350, 16 bytes long.
Data: <ÀO ›Ø > C0 4F 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D89B150510, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001D89B154120, 16 bytes long.
Data: < O ݯ > 98 4F 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D89B154300, 16 bytes long.
Data: <pO ݯ > 70 4F 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D89B153DB0, 16 bytes long.
Data: <HO ݯ > 48 4F 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D89B154710, 16 bytes long.
Data: < O ݯ > 20 4F 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D89B13C490, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001D89B1542B0, 16 bytes long.
Data: <èû ›Ø > E8 FB 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D89B1512F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001D89B1544E0, 16 bytes long.
Data: <˞ ݯ > C0 FB 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D89B154260, 16 bytes long.
Data: < û ›Ø > 98 FB 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D89B154580, 16 bytes long.
Data: <pû ›Ø > 70 FB 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D89B153C20, 16 bytes long.
Data: <Hû ›Ø > 48 FB 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D89B1545D0, 16 bytes long.
Data: < û ›Ø > 20 FB 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D89B153D60, 16 bytes long.
Data: <øú ›Ø > F8 FA 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D89B151290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001D89B153EA0, 16 bytes long.
Data: <Ðú ›Ø > D0 FA 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D89B13FAD0, 320 bytes long.
Data: < > ›Ø ›Ø > A0 3E 15 9B D8 01 00 00 90 12 15 9B D8 01 00 00
{272} normal block at 0x000001D89B154210, 16 bytes long.
Data: < O ݯ > 00 4F 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D89B154530, 16 bytes long.
Data: <ØN ›Ø > D8 4E 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D89B150FF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001D89B153F90, 16 bytes long.
Data: <°N ›Ø > B0 4E 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D89B150930, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001D89B154030, 16 bytes long.
Data: <øM ›Ø > F8 4D 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D89B1541C0, 16 bytes long.
Data: <ÐM ›Ø > D0 4D 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D89B154670, 16 bytes long.
Data: <¨M ›Ø > A8 4D 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D89B153FE0, 16 bytes long.
Data: < M ݯ > 80 4D 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D89B1546C0, 16 bytes long.
Data: <XM ݯ > 58 4D 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D89B153950, 16 bytes long.
Data: <0M ݯ > 30 4D 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D89B154620, 16 bytes long.
Data: <À¾ ›Ø > C0 BE 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D89B13BEC0, 40 bytes long.
Data: < F ›Ø ^äœØ > 20 46 15 9B D8 01 00 00 20 5E E4 9C D8 01 00 00
{258} normal block at 0x000001D89B153B30, 16 bytes long.
Data: < M ݯ > 10 4D 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D89B1539A0, 16 bytes long.
Data: <èL ›Ø > E8 4C 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D89B151230, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001D89B154170, 16 bytes long.
Data: <ÀL ›Ø > C0 4C 15 9B D8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D89B154CC0, 992 bytes long.
Data: <pA ݯ 0 ݯ > 70 41 15 9B D8 01 00 00 30 12 15 9B D8 01 00 00
{90} normal block at 0x000001D89B1510B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001D89B14DA50, 16 bytes long.
Data: <0Þ ›Ø > 30 DE 13 9B D8 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001D89B13DE30, 40 bytes long.
Data: <PÚ ›Ø ° ›Ø > 50 DA 14 9B D8 01 00 00 B0 10 15 9B D8 01 00 00
{67} normal block at 0x000001D89B14D7D0, 16 bytes long.
Data: < ê\ ö > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D89B14D190, 16 bytes long.
Data: <@é\ ö > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D89B14D780, 16 bytes long.
Data: <øWY ö > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D89B14D2D0, 16 bytes long.
Data: <ØWY ö > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D89B14D500, 16 bytes long.
Data: <P Y ö > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D89B14D140, 16 bytes long.
Data: <0 Y ö > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D89B14DC30, 16 bytes long.
Data: <à Y ö > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D89B14D0F0, 16 bytes long.
Data: < Y ö > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D89B14D0A0, 16 bytes long.
Data: <p Y ö > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D89B14DD20, 16 bytes long.
Data: < ÀW ö > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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