Task 38610293
| Name | MCL1_A15_A13_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND1899_0 |
| Workunit | 31563223 |
| Created | 15 Apr 2026, 8:26:56 UTC |
| Sent | 15 Apr 2026, 8:27:01 UTC |
| Report deadline | 20 Apr 2026, 8:27:01 UTC |
| Received | 15 Apr 2026, 11:20:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606178 |
| Run time | 2 hours 52 min 37 sec |
| CPU time | 2 hours 51 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,205.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 436.44 MB |
| Peak swap size | 6.51 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:28:15 (14676): wrapper (7.9.26016): starting
10:28:15 (14676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
10:28:16 (14676): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:28:16 (14676): 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
13:19:49 (14676): C:/Windows/system32/cmd.exe exited; CPU time 10295.875000
13:19:49 (14676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 215802609 bytes.
Dumping objects ->
{3835262} normal block at 0x00000286E0E9B730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x00000286E0E9B260, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x00000286E0E9B880, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835229} normal block at 0x00000286E0E9AFC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x00000286E0E9B2D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835187} normal block at 0x00000286E2AB6D70, 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) : {3835174} normal block at 0x00000286E0E6F5E0, 8 bytes long.
Data: < ãà† > 00 00 E3 E0 86 02 00 00
{3833967} normal block at 0x00000286E0E6F630, 8 bytes long.
Data: < æåà† > 90 E6 E5 E0 86 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000286E0E61FA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000286E0E63370, 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 0x00000286E0E78180, 16 bytes long.
Data: <(‰çà† > 28 89 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000286E0E78040, 16 bytes long.
Data: < ‰çà† > 00 89 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000286E0E70E40, 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 0x00000286E0E77FF0, 16 bytes long.
Data: <Ø çà† > D8 88 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000286E0E77960, 16 bytes long.
Data: <° çà† > B0 88 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000286E0E780E0, 16 bytes long.
Data: < çà† > 88 88 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000286E0E784F0, 16 bytes long.
Data: <` çà† > 60 88 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000286E0E76010, 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 0x00000286E0E77A50, 16 bytes long.
Data: < æà† > 08 02 E6 E0 86 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000286E0E70DE0, 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 0x00000286E0E784A0, 16 bytes long.
Data: <à æà† > E0 01 E6 E0 86 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000286E0E78450, 16 bytes long.
Data: <¸ æà† > B8 01 E6 E0 86 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000286E0E77EB0, 16 bytes long.
Data: < æà† > 90 01 E6 E0 86 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000286E0E782C0, 16 bytes long.
Data: <h æà† > 68 01 E6 E0 86 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000286E0E77690, 16 bytes long.
Data: <@ æà† > 40 01 E6 E0 86 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000286E0E777D0, 16 bytes long.
Data: < æà† > 18 01 E6 E0 86 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000286E0E70D20, 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 0x00000286E0E77E60, 16 bytes long.
Data: <ð æà† > F0 00 E6 E0 86 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000286E0E600F0, 320 bytes long.
Data: <`~çà† çà† > 60 7E E7 E0 86 02 00 00 20 0D E7 E0 86 02 00 00
{279} normal block at 0x00000286E0E778C0, 16 bytes long.
Data: <@ çà† > 40 88 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000286E0E78400, 16 bytes long.
Data: < çà† > 18 88 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000286E0E71620, 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 0x00000286E0E77CD0, 16 bytes long.
Data: <ð‡çà† > F0 87 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000286E0E71200, 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 0x00000286E0E77AF0, 16 bytes long.
Data: <8‡çà† > 38 87 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000286E0E78220, 16 bytes long.
Data: < ‡çà† > 10 87 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000286E0E783B0, 16 bytes long.
Data: <è†çà† > E8 86 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000286E0E77640, 16 bytes long.
Data: <À†çà† > C0 86 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000286E0E77FA0, 16 bytes long.
Data: < †çà† > 98 86 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000286E0E77820, 16 bytes long.
Data: <p†çà† > 70 86 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000286E0E77910, 16 bytes long.
Data: < `çà† > 80 60 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000286E0E76080, 40 bytes long.
Data: < yçà† pm«â† > 10 79 E7 E0 86 02 00 00 70 6D AB E2 86 02 00 00
{265} normal block at 0x00000286E0E77E10, 16 bytes long.
Data: <P†çà† > 50 86 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000286E0E78270, 16 bytes long.
Data: <(†çà† > 28 86 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000286E0E711A0, 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 0x00000286E0E77F50, 16 bytes long.
Data: < †çà† > 00 86 E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000286E0E78600, 992 bytes long.
Data: <P çà†   çà† > 50 7F E7 E0 86 02 00 00 A0 11 E7 E0 86 02 00 00
{97} normal block at 0x00000286E0E70C60, 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 0x00000286E0E6EAF0, 16 bytes long.
Data: < ]çà† > 00 5D E7 E0 86 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000286E0E75D00, 40 bytes long.
Data: <ðêæà† ` çà† > F0 EA E6 E0 86 02 00 00 60 0C E7 E0 86 02 00 00
{74} normal block at 0x00000286E0E6F590, 16 bytes long.
Data: < êm ÷ > 80 EA 6D 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000286E0E6F540, 16 bytes long.
Data: <@ém ÷ > 40 E9 6D 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000286E0E6EAA0, 16 bytes long.
Data: <øWj ÷ > F8 57 6A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000286E0E6E7D0, 16 bytes long.
Data: <ØWj ÷ > D8 57 6A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000286E0E6F4F0, 16 bytes long.
Data: <P j ÷ > 50 04 6A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000286E0E6E820, 16 bytes long.
Data: <0 j ÷ > 30 04 6A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000286E0E6F3B0, 16 bytes long.
Data: <à j ÷ > E0 02 6A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000286E0E6EF00, 16 bytes long.
Data: < j ÷ > 10 04 6A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000286E0E6F360, 16 bytes long.
Data: <p j ÷ > 70 04 6A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000286E0E6F680, 16 bytes long.
Data: < Àh ÷ > 18 C0 68 08 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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