Task 38614054
| Name | MCL1_A02_A25_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND1232_0 |
| Workunit | 31566452 |
| Created | 17 Apr 2026, 7:29:36 UTC |
| Sent | 17 Apr 2026, 7:29:38 UTC |
| Report deadline | 22 Apr 2026, 7:29:38 UTC |
| Received | 17 Apr 2026, 11:09:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 3 hours 39 min 37 sec |
| CPU time | 3 hours 35 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.68 MB |
| Peak swap size | 6.42 GB |
| Peak disk usage | 3.36 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:30:58 (28096): wrapper (7.9.26016): starting
00:30:58 (28096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A25_0.pdb
QB_A02_A25_0.xml
QB_A02_A25.inpcrd
QB_A02_A25_input.yaml
QB_A02_A25.pdb
QB_A02_A25.prmtop
QB_A02_A25_sys.xml
run.bat
run.sh
00:30:59 (28096): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:30:59 (28096): 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\4\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\4\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
04:09:23 (28096): C:/Windows/system32/cmd.exe exited; CPU time 12950.281250
04:09:23 (28096): 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: 242044387 bytes.
Dumping objects ->
{3835199} normal block at 0x000001AA8284CA40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x000001AA8284C260, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x000001AA8284C5E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835166} normal block at 0x000001AA80BA4D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835155} normal block at 0x000001AA80BA4BB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835124} normal block at 0x000001AA8289A400, 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) : {3835111} normal block at 0x000001AA80B9D450, 8 bytes long.
Data: < ª > 00 00 03 81 AA 01 00 00
{3833959} normal block at 0x000001AA80B9D400, 8 bytes long.
Data: <°Ø¸ ª > B0 D8 B8 80 AA 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AA80B90DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001AA80B923C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001AA80BA56E0, 16 bytes long.
Data: <Èiº ª > C8 69 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AA80BA61D0, 16 bytes long.
Data: < iº ª > A0 69 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AA80BA0300, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001AA80BA5EB0, 16 bytes long.
Data: <xiº ª > 78 69 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AA80BA5CD0, 16 bytes long.
Data: <Piº ª > 50 69 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AA80BA5B40, 16 bytes long.
Data: <(iº ª > 28 69 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AA80BA6630, 16 bytes long.
Data: < iº ª > 00 69 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AA80BA4EC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001AA80BA5AF0, 16 bytes long.
Data: < +¹ ª > 08 2B B9 80 AA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AA80B9FFA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001AA80BA5870, 16 bytes long.
Data: <à*¹ ª > E0 2A B9 80 AA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AA80BA5AA0, 16 bytes long.
Data: <¸*¹ ª > B8 2A B9 80 AA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AA80BA5E10, 16 bytes long.
Data: < *¹ ª > 90 2A B9 80 AA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AA80BA63B0, 16 bytes long.
Data: <h*¹ ª > 68 2A B9 80 AA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AA80BA6220, 16 bytes long.
Data: <@*¹ ª > 40 2A B9 80 AA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AA80BA57D0, 16 bytes long.
Data: < *¹ ª > 18 2A B9 80 AA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AA80BA00C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001AA80BA6130, 16 bytes long.
Data: <ð)¹ ª > F0 29 B9 80 AA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AA80B929F0, 320 bytes long.
Data: <0aº ª À º ª > 30 61 BA 80 AA 01 00 00 C0 00 BA 80 AA 01 00 00
{275} normal block at 0x000001AA80BA5820, 16 bytes long.
Data: <àhº ª > E0 68 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AA80BA5BE0, 16 bytes long.
Data: <¸hº ª > B8 68 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AA80B9F520, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001AA80BA5B90, 16 bytes long.
Data: < hº ª > 90 68 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AA80B9FF40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001AA80BA6400, 16 bytes long.
Data: <Øgº ª > D8 67 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AA80BA5C80, 16 bytes long.
Data: <°gº ª > B0 67 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AA80BA5C30, 16 bytes long.
Data: < gº ª > 88 67 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AA80BA65E0, 16 bytes long.
Data: <`gº ª > 60 67 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AA80BA6590, 16 bytes long.
Data: <8gº ª > 38 67 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AA80BA58C0, 16 bytes long.
Data: < gº ª > 10 67 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AA80BA62C0, 16 bytes long.
Data: <ðIº ª > F0 49 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AA80BA49F0, 40 bytes long.
Data: <Àbº ª ¤‰‚ª > C0 62 BA 80 AA 01 00 00 00 A4 89 82 AA 01 00 00
{261} normal block at 0x000001AA80BA6270, 16 bytes long.
Data: <ðfº ª > F0 66 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AA80BA6450, 16 bytes long.
Data: <Èfº ª > C8 66 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AA80B9FBE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001AA80BA5DC0, 16 bytes long.
Data: < fº ª > A0 66 BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AA80BA66A0, 992 bytes long.
Data: <À]º ª àû¹ ª > C0 5D BA 80 AA 01 00 00 E0 FB B9 80 AA 01 00 00
{93} normal block at 0x000001AA80B9FE80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001AA80B9D360, 16 bytes long.
Data: <PNº ª > 50 4E BA 80 AA 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001AA80BA4E50, 40 bytes long.
Data: <`Ó¹ ª þ¹ ª > 60 D3 B9 80 AA 01 00 00 80 FE B9 80 AA 01 00 00
{70} normal block at 0x000001AA80B9D720, 16 bytes long.
Data: < ês•÷ > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AA80B9DFE0, 16 bytes long.
Data: <@és•÷ > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AA80B9DAE0, 16 bytes long.
Data: <øWp•÷ > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AA80B9E030, 16 bytes long.
Data: <ØWp•÷ > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AA80B9DEF0, 16 bytes long.
Data: <P p•÷ > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AA80B9DEA0, 16 bytes long.
Data: <0 p•÷ > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AA80B9DA90, 16 bytes long.
Data: <à p•÷ > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AA80B9DF40, 16 bytes long.
Data: < p•÷ > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AA80B9D8B0, 16 bytes long.
Data: <p p•÷ > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AA80B9DE50, 16 bytes long.
Data: < Àn•÷ > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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