Task 38606439
| Name | MCL1_A14_A29_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND6469_0 |
| Workunit | 31560228 |
| Created | 14 Apr 2026, 8:04:11 UTC |
| Sent | 14 Apr 2026, 8:04:32 UTC |
| Report deadline | 19 Apr 2026, 8:04:32 UTC |
| Received | 14 Apr 2026, 22:03:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 3 hours 14 min 52 sec |
| CPU time | 3 hours 4 min 25 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 494.93 MB |
| Peak swap size | 9.54 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:49:20 (63708): wrapper (7.9.26016): starting
20:49:20 (63708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
20:49:21 (63708): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:49:21 (63708): 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
00:02:42 (63708): C:/Windows/system32/cmd.exe exited; CPU time 11065.703125
00:02:42 (63708): 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: 321858849 bytes.
Dumping objects ->
{3835226} normal block at 0x000001977980A6C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000001977980A8F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001977980ADC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x000001977980AB90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x000001977980AE30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x0000019777B7BC60, 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) : {3835138} normal block at 0x0000019777B4D0B0, 8 bytes long.
Data: < «w— > 00 00 AB 77 97 01 00 00
{3833985} normal block at 0x0000019777B4D010, 8 bytes long.
Data: <À^„y— > C0 5E 84 79 97 01 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000019777B48790, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000019777B49E30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x0000019777B581D0, 16 bytes long.
Data: < Œµw— > 98 8C B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000019777B585E0, 16 bytes long.
Data: <pŒµw— > 70 8C B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000019777B54AC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x0000019777B57E60, 16 bytes long.
Data: <HŒµw— > 48 8C B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000019777B57CD0, 16 bytes long.
Data: < Œµw— > 20 8C B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000019777B57FA0, 16 bytes long.
Data: <ø‹µw— > F8 8B B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000019777B58400, 16 bytes long.
Data: <Ћµw— > D0 8B B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000019777B561D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x0000019777B57E10, 16 bytes long.
Data: <hý³w— > 68 FD B3 77 97 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000019777B547C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x0000019777B58360, 16 bytes long.
Data: <@ý³w— > 40 FD B3 77 97 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019777B58090, 16 bytes long.
Data: < ý³w— > 18 FD B3 77 97 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019777B58590, 16 bytes long.
Data: <ðü³w— > F0 FC B3 77 97 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019777B57DC0, 16 bytes long.
Data: <Èü³w— > C8 FC B3 77 97 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019777B58040, 16 bytes long.
Data: < ü³w— > A0 FC B3 77 97 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019777B584F0, 16 bytes long.
Data: <xü³w— > 78 FC B3 77 97 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019777B55300, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x0000019777B57C30, 16 bytes long.
Data: <Pü³w— > 50 FC B3 77 97 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019777B3FC50, 320 bytes long.
Data: <0|µw— Sµw— > 30 7C B5 77 97 01 00 00 00 53 B5 77 97 01 00 00
{288} normal block at 0x0000019777B58310, 16 bytes long.
Data: <°‹µw— > B0 8B B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019777B57A50, 16 bytes long.
Data: < ‹µw— > 88 8B B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019777B55060, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x0000019777B57A00, 16 bytes long.
Data: <`‹µw— > 60 8B B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019777B54700, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x0000019777B58900, 16 bytes long.
Data: <¨Šµw— > A8 8A B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019777B58270, 16 bytes long.
Data: < Šµw— > 80 8A B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019777B57AF0, 16 bytes long.
Data: <XŠµw— > 58 8A B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019777B57D20, 16 bytes long.
Data: <0Šµw— > 30 8A B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019777B583B0, 16 bytes long.
Data: < Šµw— > 08 8A B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019777B57BE0, 16 bytes long.
Data: <à‰µw— > E0 89 B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019777B57C80, 16 bytes long.
Data: < dµw— > 00 64 B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019777B56400, 40 bytes long.
Data: < |µw— `¼·w— > 80 7C B5 77 97 01 00 00 60 BC B7 77 97 01 00 00
{274} normal block at 0x0000019777B57B90, 16 bytes long.
Data: <À‰µw— > C0 89 B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019777B582C0, 16 bytes long.
Data: < ‰µw— > 98 89 B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019777B54FA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x0000019777B58220, 16 bytes long.
Data: <p‰µw— > 70 89 B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019777B58970, 992 bytes long.
Data: < ‚µw—  Oµw— > 20 82 B5 77 97 01 00 00 A0 4F B5 77 97 01 00 00
{106} normal block at 0x0000019777B54D00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x0000019777B4CDE0, 16 bytes long.
Data: <`aµw— > 60 61 B5 77 97 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x0000019777B56160, 40 bytes long.
Data: <àÍ´w— Mµw— > E0 CD B4 77 97 01 00 00 00 4D B5 77 97 01 00 00
{83} normal block at 0x0000019777B4C750, 16 bytes long.
Data: < ê Tö > 80 EA 0A 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000019777B4CD90, 16 bytes long.
Data: <@é Tö > 40 E9 0A 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000019777B4CF70, 16 bytes long.
Data: <øW Tö > F8 57 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000019777B4C8E0, 16 bytes long.
Data: <ØW Tö > D8 57 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000019777B4CAC0, 16 bytes long.
Data: <P Tö > 50 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000019777B4D600, 16 bytes long.
Data: <0 Tö > 30 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000019777B4CB10, 16 bytes long.
Data: <à Tö > E0 02 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000019777B4CC00, 16 bytes long.
Data: < Tö > 10 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000019777B4D3D0, 16 bytes long.
Data: <p Tö > 70 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000019777B4C700, 16 bytes long.
Data: < À Tö > 18 C0 05 54 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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