Task 38606437
| Name | MCL1_A14_A29_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND9628_0 |
| Workunit | 31560226 |
| Created | 14 Apr 2026, 8:04:01 UTC |
| Sent | 14 Apr 2026, 8:04:10 UTC |
| Report deadline | 19 Apr 2026, 8:04:10 UTC |
| Received | 14 Apr 2026, 11:43:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618180 |
| Run time | 3 hours 32 min 40 sec |
| CPU time | 3 hours 29 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,333.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 475.62 MB |
| Peak swap size | 12.58 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:06:47 (22352): wrapper (7.9.26016): starting
03:06:47 (22352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
03:06:49 (22352): Library/usr/bin/tar.exe exited; CPU time 0.046875
03:06:49 (22352): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835152} normal block at 0x0000021E1127E540, 8 bytes long.
Data: < > 00 00 86 11 1E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000021E111FD9F0, 1080 bytes long.
Data: < > 90 9E 00 00 CD CD CD CD 10 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021E112863D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
03:13:18 (25740): wrapper (7.9.26016): starting
03:13:18 (25740): 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
06:43:24 (25740): C:/Windows/system32/cmd.exe exited; CPU time 12564.656250
06:43:24 (25740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 229239742 bytes.
Dumping objects ->
{1582} normal block at 0x0000020424F61CA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x0000020424F62170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x0000020424F61DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1549} normal block at 0x0000020424F62250, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x0000020424F62100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1507} normal block at 0x0000020424EDD5F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1496} normal block at 0x0000020424F25B30, 102 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) : {1493} normal block at 0x0000020424F64BF0, 8 bytes long.
Data: < & > 00 00 85 26 04 02 00 00
{895} normal block at 0x0000020424F63760, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x0000020424F64A10, 8 bytes long.
Data: < P $ > D0 50 F6 24 04 02 00 00
{301} normal block at 0x0000020424EE22D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000020424F63F70, 16 bytes long.
Data: < ; $ > F8 3B F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020424F63FC0, 16 bytes long.
Data: < ; $ > D0 3B F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020424F5D040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000020424F64650, 16 bytes long.
Data: < ; $ > A8 3B F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020424F64BA0, 16 bytes long.
Data: < ; $ > 80 3B F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020424F64B00, 16 bytes long.
Data: <X; $ > 58 3B F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020424F63E30, 16 bytes long.
Data: <0; $ > 30 3B F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020424F62090, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000020424F64AB0, 16 bytes long.
Data: < 4 $ > D8 34 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020424F5D880, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000020424F64740, 16 bytes long.
Data: < 4 $ > B0 34 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020424F640B0, 16 bytes long.
Data: < 4 $ > 88 34 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020424F64600, 16 bytes long.
Data: <`4 $ > 60 34 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020424F64B50, 16 bytes long.
Data: <84 $ > 38 34 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020424F642E0, 16 bytes long.
Data: < 4 $ > 10 34 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020424F64880, 16 bytes long.
Data: < 3 $ > E8 33 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020424F5DA60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000020424F64830, 16 bytes long.
Data: < 3 $ > C0 33 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020424F633C0, 320 bytes long.
Data: <0H $ ` $ > 30 48 F6 24 04 02 00 00 60 DA F5 24 04 02 00 00
{280} normal block at 0x0000020424F64150, 16 bytes long.
Data: < ; $ > 10 3B F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020424F64330, 16 bytes long.
Data: < : $ > E8 3A F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020424F5D340, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000020424F641F0, 16 bytes long.
Data: < : $ > C0 3A F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020424F5D940, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000020424F64A60, 16 bytes long.
Data: < : $ > 08 3A F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020424F63ED0, 16 bytes long.
Data: < 9 $ > E0 39 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020424F63F20, 16 bytes long.
Data: < 9 $ > B8 39 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020424F5E2C0, 16 bytes long.
Data: < 9 $ > 90 39 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020424F5E270, 16 bytes long.
Data: <h9 $ > 68 39 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020424F5E180, 16 bytes long.
Data: <@9 $ > 40 39 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020424F5EAE0, 16 bytes long.
Data: < ! $ > E0 21 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020424F621E0, 40 bytes long.
Data: < $ $ > E0 EA F5 24 04 02 00 00 F0 D5 ED 24 04 02 00 00
{266} normal block at 0x0000020424F5ED60, 16 bytes long.
Data: < 9 $ > 20 39 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020424F5EA90, 16 bytes long.
Data: < 8 $ > F8 38 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020424F5D2E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000020424F5E770, 16 bytes long.
Data: < 8 $ > D0 38 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020424F638D0, 992 bytes long.
Data: <p $ $ > 70 E7 F5 24 04 02 00 00 E0 D2 F5 24 04 02 00 00
{98} normal block at 0x0000020424F5DD60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000020424F5E8B0, 16 bytes long.
Data: < " $ > C0 22 F6 24 04 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000020424F622C0, 40 bytes long.
Data: < $ ` $ > B0 E8 F5 24 04 02 00 00 60 DD F5 24 04 02 00 00
{75} normal block at 0x0000020424F5E680, 16 bytes long.
Data: < > 80 EA FA EF F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020424F5E4F0, 16 bytes long.
Data: <@ > 40 E9 FA EF F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020424F5E400, 16 bytes long.
Data: < W > F8 57 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020424F5ECC0, 16 bytes long.
Data: < W > D8 57 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020424F5E3B0, 16 bytes long.
Data: <P > 50 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020424F5EDB0, 16 bytes long.
Data: <0 > 30 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020424F5E310, 16 bytes long.
Data: < > E0 02 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020424F5E810, 16 bytes long.
Data: < > 10 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020424F5E360, 16 bytes long.
Data: <p > 70 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020424F5E900, 16 bytes long.
Data: < > 18 C0 F5 EF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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