Task 38607588
| Name | MCL1_A01_A27_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND7819_0 |
| Workunit | 31561051 |
| Created | 14 Apr 2026, 11:56:01 UTC |
| Sent | 14 Apr 2026, 11:56:05 UTC |
| Report deadline | 19 Apr 2026, 11:56:05 UTC |
| Received | 14 Apr 2026, 15:29:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651945 |
| Run time | 3 hours 12 min 49 sec |
| CPU time | 3 hours 8 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,350.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 462.84 MB |
| Peak swap size | 8.01 GB |
| Peak disk usage | 4.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:02:42 (3052): wrapper (7.9.26016): starting
08:02:42 (3052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
08:02:43 (3052): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:02:43 (3052): 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\11\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\11\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) : {3835168} normal block at 0x000001541A7ED1C0, 8 bytes long.
Data: < T > 00 00 CA 1A 54 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001541A7DD720, 1080 bytes long.
Data: < 2 h > D8 32 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001541A7E1010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:39:35 (11024): wrapper (7.9.26016): starting
10:39:35 (11024): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:28:27 (11024): C:/Windows/system32/cmd.exe exited; CPU time 2882.593750
11:28:27 (11024): 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: 55469953 bytes.
Dumping objects ->
{1602} normal block at 0x000002790C575BD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1591} normal block at 0x000002790C5761F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x000002790C575CB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1569} normal block at 0x000002790C576180, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x000002790C575F50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1527} normal block at 0x000002790C561550, 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) : {1514} normal block at 0x000002790C576DA0, 8 bytes long.
Data: < T y > 00 00 54 0C 79 02 00 00
{305} normal block at 0x000002790C577110, 8 bytes long.
Data: < vW y > E0 76 57 0C 79 02 00 00
{296} normal block at 0x000002790C562C80, 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 0x000002790C576B70, 16 bytes long.
Data: < uW y > E8 75 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002790C576EE0, 16 bytes long.
Data: < uW y > C0 75 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002790C571F30, 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 0x000002790C576B20, 16 bytes long.
Data: < uW y > 98 75 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002790C5765D0, 16 bytes long.
Data: <puW y > 70 75 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002790C577200, 16 bytes long.
Data: <HuW y > 48 75 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002790C576F30, 16 bytes long.
Data: < uW y > 20 75 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002790C5760A0, 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 0x000002790C576580, 16 bytes long.
Data: <H V y > 48 01 56 0C 79 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002790C571CF0, 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 0x000002790C576FD0, 16 bytes long.
Data: < V y > 20 01 56 0C 79 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002790C576350, 16 bytes long.
Data: < V y > F8 00 56 0C 79 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002790C576AD0, 16 bytes long.
Data: < V y > D0 00 56 0C 79 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002790C5766C0, 16 bytes long.
Data: < V y > A8 00 56 0C 79 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002790C576990, 16 bytes long.
Data: < V y > 80 00 56 0C 79 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002790C5771B0, 16 bytes long.
Data: <X V y > 58 00 56 0C 79 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002790C572470, 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 0x000002790C5770C0, 16 bytes long.
Data: <0 V y > 30 00 56 0C 79 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002790C560030, 320 bytes long.
Data: < pW y p$W y > C0 70 57 0C 79 02 00 00 70 24 57 0C 79 02 00 00
{275} normal block at 0x000002790C5767B0, 16 bytes long.
Data: < uW y > 00 75 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002790C576940, 16 bytes long.
Data: < tW y > D8 74 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002790C572050, 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 0x000002790C576800, 16 bytes long.
Data: < tW y > B0 74 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002790C572230, 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 0x000002790C576BC0, 16 bytes long.
Data: < sW y > F8 73 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002790C5769E0, 16 bytes long.
Data: < sW y > D0 73 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002790C5763A0, 16 bytes long.
Data: < sW y > A8 73 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002790C576710, 16 bytes long.
Data: < sW y > 80 73 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002790C5768A0, 16 bytes long.
Data: <XsW y > 58 73 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002790C576850, 16 bytes long.
Data: <0sW y > 30 73 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002790C576C60, 16 bytes long.
Data: <0`W y > 30 60 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002790C576030, 40 bytes long.
Data: <`lW y P V y > 60 6C 57 0C 79 02 00 00 50 15 56 0C 79 02 00 00
{261} normal block at 0x000002790C576A80, 16 bytes long.
Data: < sW y > 10 73 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002790C577070, 16 bytes long.
Data: < rW y > E8 72 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002790C571A50, 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 0x000002790C576760, 16 bytes long.
Data: < rW y > C0 72 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002790C5772C0, 992 bytes long.
Data: <`gW y P W y > 60 67 57 0C 79 02 00 00 50 1A 57 0C 79 02 00 00
{93} normal block at 0x000002790C571870, 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 0x000002790C56DFF0, 16 bytes long.
Data: < _W y > C0 5F 57 0C 79 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002790C575FC0, 40 bytes long.
Data: < V y p W y > F0 DF 56 0C 79 02 00 00 70 18 57 0C 79 02 00 00
{70} normal block at 0x000002790C56E8B0, 16 bytes long.
Data: < > 80 EA FE B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002790C56EC70, 16 bytes long.
Data: <@ > 40 E9 FE B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002790C56E130, 16 bytes long.
Data: < W > F8 57 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002790C56E270, 16 bytes long.
Data: < W > D8 57 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002790C56E0E0, 16 bytes long.
Data: <P > 50 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002790C56E3B0, 16 bytes long.
Data: <0 > 30 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002790C56EA40, 16 bytes long.
Data: < > E0 02 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002790C56E900, 16 bytes long.
Data: < > 10 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002790C56E5E0, 16 bytes long.
Data: <p > 70 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002790C56EC20, 16 bytes long.
Data: < > 18 C0 F9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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