Task 38614291
| Name | MCL1_A30_A15_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND0908_0 |
| Workunit | 31566662 |
| Created | 17 Apr 2026, 12:36:51 UTC |
| Sent | 17 Apr 2026, 12:36:55 UTC |
| Report deadline | 22 Apr 2026, 12:36:55 UTC |
| Received | 17 Apr 2026, 15:50:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638645 |
| Run time | 3 hours 10 min 38 sec |
| CPU time | 3 hours 10 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,927.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 511.96 MB |
| Peak swap size | 12.58 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
14:39:26 (14228): wrapper (7.9.26016): starting
14:39:26 (14228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
14:39:27 (14228): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:39:27 (14228): 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\12\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\12\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
17:48:38 (14228): C:/Windows/system32/cmd.exe exited; CPU time 11409.093750
17:48:38 (14228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 168842731 bytes.
Dumping objects ->
{3835652} normal block at 0x000001E2EC0F6B20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835641} normal block at 0x000001E2EC0F73E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835630} normal block at 0x000001E2EC0F7220, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835619} normal block at 0x000001E2EC0F66C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835608} normal block at 0x000001E2EC0F6570, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835577} normal block at 0x000001E2EDD5C640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835566} normal block at 0x000001E2EC0C93B0, 200 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) : {3835563} normal block at 0x000001E2EC0C6200, 8 bytes long.
Data: < ìâ > 00 00 05 EC E2 01 00 00
{3834735} normal block at 0x000001E2EC0C92A0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001E2EC0C58A0, 8 bytes long.
Data: < òÑíâ > 10 F2 D1 ED E2 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E2EC0D2230, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E2EC0B5B30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001E2EC0D3730, 16 bytes long.
Data: <8C ìâ > 38 43 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E2EC0D3690, 16 bytes long.
Data: < C ìâ > 10 43 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E2EC0CD060, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001E2EC0D3AF0, 16 bytes long.
Data: <èB ìâ > E8 42 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E2EC0D36E0, 16 bytes long.
Data: <ÀB ìâ > C0 42 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E2EC0D31E0, 16 bytes long.
Data: < B ìâ > 98 42 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E2EC0D3DC0, 16 bytes long.
Data: <pB ìâ > 70 42 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E2EC0CAC50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001E2EC0D3B90, 16 bytes long.
Data: <ÈZ ìâ > C8 5A 0B EC E2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E2EC0CD720, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001E2EC0D35F0, 16 bytes long.
Data: < Z ìâ > A0 5A 0B EC E2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E2EC0D3820, 16 bytes long.
Data: <xZ ìâ > 78 5A 0B EC E2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E2EC0D32D0, 16 bytes long.
Data: <PZ ìâ > 50 5A 0B EC E2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E2EC0D3B40, 16 bytes long.
Data: <(Z ìâ > 28 5A 0B EC E2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E2EC0D3D70, 16 bytes long.
Data: < Z ìâ > 00 5A 0B EC E2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E2EC0D3D20, 16 bytes long.
Data: <ØY ìâ > D8 59 0B EC E2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E2EC0CCDC0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x000001E2EC0D3FA0, 16 bytes long.
Data: <°Y ìâ > B0 59 0B EC E2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E2EC0B59B0, 320 bytes long.
Data: < ? ìâ ÀÍ ìâ > A0 3F 0D EC E2 01 00 00 C0 CD 0C EC E2 01 00 00
{268} normal block at 0x000001E2EC0D3460, 16 bytes long.
Data: <PB ìâ > 50 42 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E2EC0D39B0, 16 bytes long.
Data: <(B ìâ > 28 42 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E2EC0CD6C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001E2EC0D3780, 16 bytes long.
Data: < B ìâ > 00 42 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E2EC0CD4E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001E2EC0D3370, 16 bytes long.
Data: <HA ìâ > 48 41 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E2EC0D30A0, 16 bytes long.
Data: < A ìâ > 20 41 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E2EC0D3050, 16 bytes long.
Data: <ø@ ìâ > F8 40 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E2EC0D3A00, 16 bytes long.
Data: <Ð@ ìâ > D0 40 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E2EC0D3AA0, 16 bytes long.
Data: <¨@ ìâ > A8 40 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E2EC0D3230, 16 bytes long.
Data: < @ ìâ > 80 40 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E2EC0D37D0, 16 bytes long.
Data: <@© ìâ > 40 A9 0C EC E2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E2EC0CA940, 40 bytes long.
Data: <Ð7 ìâ @ÆÕíâ > D0 37 0D EC E2 01 00 00 40 C6 D5 ED E2 01 00 00
{254} normal block at 0x000001E2EC0D3960, 16 bytes long.
Data: <`@ ìâ > 60 40 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E2EC0D3550, 16 bytes long.
Data: <8@ ìâ > 38 40 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E2EC0CD660, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001E2EC0D3F50, 16 bytes long.
Data: < @ ìâ > 10 40 0D EC E2 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001E2EC0D4010, 992 bytes long.
Data: <P? ìâ `Ö ìâ > 50 3F 0D EC E2 01 00 00 60 D6 0C EC E2 01 00 00
{86} normal block at 0x000001E2EC0CCB80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001E2EC0C5BC0, 16 bytes long.
Data: <p« ìâ > 70 AB 0C EC E2 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001E2EC0CAB70, 40 bytes long.
Data: <À[ ìâ Ë ìâ > C0 5B 0C EC E2 01 00 00 80 CB 0C EC E2 01 00 00
{63} normal block at 0x000001E2EC0C62A0, 16 bytes long.
Data: < ê,§ö > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E2EC0C5850, 16 bytes long.
Data: <@é,§ö > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E2EC0C6160, 16 bytes long.
Data: <øW)§ö > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E2EC0C5EE0, 16 bytes long.
Data: <ØW)§ö > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E2EC0C5A30, 16 bytes long.
Data: <P )§ö > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E2EC0C6700, 16 bytes long.
Data: <0 )§ö > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E2EC0C5E90, 16 bytes long.
Data: <à )§ö > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E2EC0C5D50, 16 bytes long.
Data: < )§ö > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E2EC0C6750, 16 bytes long.
Data: <p )§ö > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001E2EC0C6070, 16 bytes long.
Data: < À'§ö > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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