Task 38606967
| Name | MCL1_A36_A22_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND7491_1 |
| Workunit | 31560556 |
| Created | 14 Apr 2026, 8:22:36 UTC |
| Sent | 14 Apr 2026, 8:32:15 UTC |
| Report deadline | 19 Apr 2026, 8:32:15 UTC |
| Received | 15 Apr 2026, 11:52:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641082 |
| Run time | 5 hours 2 min 25 sec |
| CPU time | 5 hours 2 min 25 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 17,518.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.69 MB |
| Peak swap size | 6.53 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:01:17 (26048): wrapper (7.9.26016): starting
01:01:17 (26048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A22_0.pdb
QB_A36_A22_0.xml
QB_A36_A22.inpcrd
QB_A36_A22_input.yaml
QB_A36_A22.pdb
QB_A36_A22.prmtop
QB_A36_A22_sys.xml
run.bat
run.sh
01:09:05 (26048): Library/usr/bin/tar.exe exited; CPU time 0.140625
01:09:05 (26048): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835116} normal block at 0x000001FAB813DB50, 8 bytes long.
Data: < Z > 00 00 5A B8 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001FAB812D820, 1080 bytes long.
Data: < 2 $ > AC 32 00 00 CD CD CD CD 24 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001FAB8130D50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:50:59 (2556): wrapper (7.9.26016): starting
07:50:59 (2556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
07:52:08 (2556): C:/Windows/system32/cmd.exe exited; CPU time 21.437500
07:52:08 (2556): 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: 1049504 bytes.
Dumping objects ->
{1547} normal block at 0x0000010410A951B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1536} normal block at 0x0000010410A95450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x0000010410A95140, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1514} normal block at 0x0000010410A94E30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1503} normal block at 0x0000010410A950D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1472} normal block at 0x0000010410A7F3D0, 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) : {1459} normal block at 0x0000010410A95CA0, 8 bytes long.
Data: < > 00 00 DA 10 04 01 00 00
{308} normal block at 0x0000010410A96470, 8 bytes long.
Data: < m > B0 6D A9 10 04 01 00 00
{299} normal block at 0x0000010410A82730, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000010410A96150, 16 bytes long.
Data: < l > B8 6C A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000010410A960B0, 16 bytes long.
Data: < l > 90 6C A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000010410A8FB80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000010410A964C0, 16 bytes long.
Data: <hl > 68 6C A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000010410A96740, 16 bytes long.
Data: <@l > 40 6C A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000010410A95FC0, 16 bytes long.
Data: < l > 18 6C A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000010410A95C50, 16 bytes long.
Data: < k > F0 6B A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000010410A953E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000010410A96060, 16 bytes long.
Data: <h > 68 08 A8 10 04 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000010410A90180, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000010410A965B0, 16 bytes long.
Data: <@ > 40 08 A8 10 04 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000010410A96790, 16 bytes long.
Data: < > 18 08 A8 10 04 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000010410A962E0, 16 bytes long.
Data: < > F0 07 A8 10 04 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000010410A96010, 16 bytes long.
Data: < > C8 07 A8 10 04 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000010410A95F70, 16 bytes long.
Data: < > A0 07 A8 10 04 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000010410A95F20, 16 bytes long.
Data: <x > 78 07 A8 10 04 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000010410A8F8E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000010410A96420, 16 bytes long.
Data: <P > 50 07 A8 10 04 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000010410A80750, 320 bytes long.
Data: < d > 20 64 A9 10 04 01 00 00 E0 F8 A8 10 04 01 00 00
{278} normal block at 0x0000010410A95ED0, 16 bytes long.
Data: < k > D0 6B A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000010410A96380, 16 bytes long.
Data: < k > A8 6B A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000010410A90480, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000010410A96290, 16 bytes long.
Data: < k > 80 6B A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000010410A8F760, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000010410A959D0, 16 bytes long.
Data: < j > C8 6A A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000010410A95CF0, 16 bytes long.
Data: < j > A0 6A A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000010410A967E0, 16 bytes long.
Data: <xj > 78 6A A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000010410A966F0, 16 bytes long.
Data: <Pj > 50 6A A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000010410A961F0, 16 bytes long.
Data: <(j > 28 6A A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000010410A961A0, 16 bytes long.
Data: < j > 00 6A A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000010410A96880, 16 bytes long.
Data: < R > 20 52 A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000010410A95220, 40 bytes long.
Data: < h > 80 68 A9 10 04 01 00 00 D0 F3 A7 10 04 01 00 00
{264} normal block at 0x0000010410A96920, 16 bytes long.
Data: < i > E0 69 A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000010410A95C00, 16 bytes long.
Data: < i > B8 69 A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000010410A90420, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000010410A963D0, 16 bytes long.
Data: < i > 90 69 A9 10 04 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000010410A96990, 992 bytes long.
Data: < c > D0 63 A9 10 04 01 00 00 20 04 A9 10 04 01 00 00
{96} normal block at 0x0000010410A8F940, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000010410A8D7F0, 16 bytes long.
Data: < > 20 C7 A7 10 04 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000010410A7C720, 40 bytes long.
Data: < @ > F0 D7 A8 10 04 01 00 00 40 F9 A8 10 04 01 00 00
{73} normal block at 0x0000010410A8D980, 16 bytes long.
Data: < g > 80 EA F3 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000010410A8DD40, 16 bytes long.
Data: <@ g > 40 E9 F3 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000010410A8D430, 16 bytes long.
Data: < W g > F8 57 F0 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000010410A8E060, 16 bytes long.
Data: < W g > D8 57 F0 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000010410A8D5C0, 16 bytes long.
Data: <P g > 50 04 F0 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000010410A8E1F0, 16 bytes long.
Data: <0 g > 30 04 F0 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000010410A8DE80, 16 bytes long.
Data: < g > E0 02 F0 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000010410A8D840, 16 bytes long.
Data: < g > 10 04 F0 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000010410A8DB60, 16 bytes long.
Data: <p g > 70 04 F0 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000010410A8D3E0, 16 bytes long.
Data: < g > 18 C0 EE 67 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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