Task 38620405
| Name | MCL1_A38_A29_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND4286_1 |
| Workunit | 31560603 |
| Created | 19 Apr 2026, 8:18:30 UTC |
| Sent | 19 Apr 2026, 8:18:33 UTC |
| Report deadline | 24 Apr 2026, 8:18:33 UTC |
| Received | 19 Apr 2026, 10:28:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632099 |
| Run time | 2 hours 10 min 15 sec |
| CPU time | 2 hours 14 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,034.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 493.50 MB |
| Peak swap size | 12.60 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:26:55 (8696): wrapper (7.9.26016): starting
10:26:55 (8696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A29_0.pdb
QB_A38_A29_0.xml
QB_A38_A29.inpcrd
QB_A38_A29_input.yaml
QB_A38_A29.pdb
QB_A38_A29.prmtop
QB_A38_A29_sys.xml
run.bat
run.sh
10:26:56 (8696): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:26:56 (8696): 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\2\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\2\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
12:35:09 (8696): C:/Windows/system32/cmd.exe exited; CPU time 8092.281250
12:35:09 (8696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 105259467 bytes.
Dumping objects ->
{3835332} normal block at 0x000001E1F5431560, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835321} normal block at 0x000001E1F5430ED0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835310} normal block at 0x000001E1F54308B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835299} normal block at 0x000001E1F5431090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001E1F5431170, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835257} normal block at 0x000001E1F54DC810, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000001E1F5450E10, 160 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) : {3835243} normal block at 0x000001E1F3918E70, 8 bytes long.
Data: < óá > 00 00 8F F3 E1 01 00 00
{3834597} normal block at 0x000001E1F5450A90, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000001E1F39191E0, 8 bytes long.
Data: < zWõá > A0 7A 57 F5 E1 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E1F3922C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E1F391F280, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001E1F39243A0, 16 bytes long.
Data: <hN’óá > 68 4E 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E1F3924210, 16 bytes long.
Data: <@N’óá > 40 4E 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E1F3920720, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001E1F39241C0, 16 bytes long.
Data: < N’óá > 18 4E 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E1F3924170, 16 bytes long.
Data: <ðM’óá > F0 4D 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E1F3924120, 16 bytes long.
Data: <ÈM’óá > C8 4D 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E1F39242B0, 16 bytes long.
Data: < M’óá > A0 4D 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E1F391F990, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001E1F3924580, 16 bytes long.
Data: < ò‘óá > 18 F2 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E1F3920540, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001E1F3924030, 16 bytes long.
Data: <ðñ‘óá > F0 F1 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E1F3924A30, 16 bytes long.
Data: <Èñ‘óá > C8 F1 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E1F39240D0, 16 bytes long.
Data: < ñ‘óá > A0 F1 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E1F3923E00, 16 bytes long.
Data: <xñ‘óá > 78 F1 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E1F3924760, 16 bytes long.
Data: <Pñ‘óá > 50 F1 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E1F3924620, 16 bytes long.
Data: <(ñ‘óá > 28 F1 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E1F39204E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001E1F3923DB0, 16 bytes long.
Data: < ñ‘óá > 00 F1 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E1F391F100, 320 bytes long.
Data: <°=’óá à ’óá > B0 3D 92 F3 E1 01 00 00 E0 04 92 F3 E1 01 00 00
{279} normal block at 0x000001E1F3924080, 16 bytes long.
Data: < M’óá > 80 4D 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E1F3923C70, 16 bytes long.
Data: <XM’óá > 58 4D 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E1F39205A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001E1F3923D60, 16 bytes long.
Data: <0M’óá > 30 4D 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E1F3920300, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001E1F39244E0, 16 bytes long.
Data: <xL’óá > 78 4C 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E1F39245D0, 16 bytes long.
Data: <PL’óá > 50 4C 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E1F3923F90, 16 bytes long.
Data: <(L’óá > 28 4C 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E1F39249E0, 16 bytes long.
Data: < L’óá > 00 4C 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E1F3924940, 16 bytes long.
Data: <ØK’óá > D8 4B 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E1F3923F40, 16 bytes long.
Data: <°K’óá > B0 4B 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E1F3924300, 16 bytes long.
Data: < ù‘óá > 20 F9 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E1F391F920, 40 bytes long.
Data: < C’óá ÈMõá > 00 43 92 F3 E1 01 00 00 10 C8 4D F5 E1 01 00 00
{265} normal block at 0x000001E1F3924350, 16 bytes long.
Data: < K’óá > 90 4B 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E1F3924710, 16 bytes long.
Data: <hK’óá > 68 4B 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E1F3920360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001E1F3924670, 16 bytes long.
Data: <@K’óá > 40 4B 92 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E1F3924B40, 992 bytes long.
Data: <pF’óá ` ’óá > 70 46 92 F3 E1 01 00 00 60 03 92 F3 E1 01 00 00
{97} normal block at 0x000001E1F39207E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001E1F3918E20, 16 bytes long.
Data: < ö‘óá > 10 F6 91 F3 E1 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001E1F391F610, 40 bytes long.
Data: < Ž‘óá à ’óá > 20 8E 91 F3 E1 01 00 00 E0 07 92 F3 E1 01 00 00
{74} normal block at 0x000001E1F39196E0, 16 bytes long.
Data: < ê²]÷ > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E1F3919500, 16 bytes long.
Data: <@é²]÷ > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E1F39194B0, 16 bytes long.
Data: <øW¯]÷ > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E1F3919140, 16 bytes long.
Data: <ØW¯]÷ > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E1F3918DD0, 16 bytes long.
Data: <P ¯]÷ > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E1F3919690, 16 bytes long.
Data: <0 ¯]÷ > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E1F3919D20, 16 bytes long.
Data: <à ¯]÷ > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E1F3919640, 16 bytes long.
Data: < ¯]÷ > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E1F3919CD0, 16 bytes long.
Data: <p ¯]÷ > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E1F39190F0, 16 bytes long.
Data: < À­]÷ > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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