Task 38607443
| Name | MCL1_A01_A09_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND7367_0 |
| Workunit | 31560933 |
| Created | 14 Apr 2026, 10:42:30 UTC |
| Sent | 14 Apr 2026, 10:42:55 UTC |
| Report deadline | 19 Apr 2026, 10:42:55 UTC |
| Received | 17 Apr 2026, 8:15:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628932 |
| Run time | 5 hours 16 min 9 sec |
| CPU time | 5 hours 15 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 472.14 MB |
| Peak swap size | 5.00 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:13:37 (7768): wrapper (7.9.26016): starting
18:13:37 (7768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A09_0.pdb
QB_A01_A09_0.xml
QB_A01_A09.inpcrd
QB_A01_A09_input.yaml
QB_A01_A09.pdb
QB_A01_A09.prmtop
QB_A01_A09_sys.xml
run.bat
run.sh
18:13:38 (7768): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:13:38 (7768): 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.
16:17:44 (20432): wrapper (7.9.26016): starting
16:17:44 (20432): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x000001C691E76440, 8 bytes long.
Data: < > 00 00 DE 91 C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001C691E76BA0, 1080 bytes long.
Data: < M > 0C 4D 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
16:21:13 (7956): wrapper (7.9.26016): starting
16:21:13 (7956): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:15:16 (7956): C:/Windows/system32/cmd.exe exited; CPU time 3243.046875
17:15:16 (7956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 45505098 bytes.
Dumping objects ->
{1573} normal block at 0x0000020A586751E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x0000020A58675090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x0000020A586755D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1540} normal block at 0x0000020A58675100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x0000020A58675020, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1498} normal block at 0x0000020A58660820, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1487} normal block at 0x0000020A5865D2A0, 140 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) : {1484} normal block at 0x0000020A58676490, 8 bytes long.
Data: < `X > 00 00 60 58 0A 02 00 00
{888} normal block at 0x0000020A5865B540, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x0000020A58675E50, 8 bytes long.
Data: < kgX > A0 6B 67 58 0A 02 00 00
{297} normal block at 0x0000020A58662610, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000020A58675E00, 16 bytes long.
Data: < jgX > A8 6A 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020A58676170, 16 bytes long.
Data: < jgX > 80 6A 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020A58670B80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000020A58676580, 16 bytes long.
Data: <XjgX > 58 6A 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020A58675D10, 16 bytes long.
Data: <0jgX > 30 6A 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020A58676030, 16 bytes long.
Data: < jgX > 08 6A 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020A58675DB0, 16 bytes long.
Data: < igX > E0 69 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020A586753A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000020A58676210, 16 bytes long.
Data: < eX > D8 B4 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020A58671540, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000020A58675F40, 16 bytes long.
Data: < eX > B0 B4 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020A58675CC0, 16 bytes long.
Data: < eX > 88 B4 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020A58675A40, 16 bytes long.
Data: <` eX > 60 B4 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020A586763A0, 16 bytes long.
Data: <8 eX > 38 B4 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020A58675860, 16 bytes long.
Data: < eX > 10 B4 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020A586759F0, 16 bytes long.
Data: < eX > E8 B3 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020A58671060, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000020A58675D60, 16 bytes long.
Data: < eX > C0 B3 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020A5865B3C0, 320 bytes long.
Data: <`]gX ` gX > 60 5D 67 58 0A 02 00 00 60 10 67 58 0A 02 00 00
{276} normal block at 0x0000020A586757C0, 16 bytes long.
Data: < igX > C0 69 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020A586761C0, 16 bytes long.
Data: < igX > 98 69 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020A58671960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000020A58675950, 16 bytes long.
Data: <pigX > 70 69 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020A58671480, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000020A58675EF0, 16 bytes long.
Data: < hgX > B8 68 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020A58675810, 16 bytes long.
Data: < hgX > 90 68 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020A586759A0, 16 bytes long.
Data: <hhgX > 68 68 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020A58675900, 16 bytes long.
Data: <@hgX > 40 68 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020A58675F90, 16 bytes long.
Data: < hgX > 18 68 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020A58676120, 16 bytes long.
Data: < ggX > F0 67 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020A58676710, 16 bytes long.
Data: <pQgX > 70 51 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020A58675170, 40 bytes long.
Data: < ggX fX > 10 67 67 58 0A 02 00 00 20 08 66 58 0A 02 00 00
{262} normal block at 0x0000020A586766C0, 16 bytes long.
Data: < ggX > D0 67 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020A58676260, 16 bytes long.
Data: < ggX > A8 67 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020A58670A60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000020A58675EA0, 16 bytes long.
Data: < ggX > 80 67 67 58 0A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020A58676780, 992 bytes long.
Data: < ^gX ` gX > A0 5E 67 58 0A 02 00 00 60 0A 67 58 0A 02 00 00
{94} normal block at 0x0000020A586714E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000020A5866D260, 16 bytes long.
Data: < eX > 80 EE 65 58 0A 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000020A5865EE80, 40 bytes long.
Data: <` fX gX > 60 D2 66 58 0A 02 00 00 E0 14 67 58 0A 02 00 00
{69} normal block at 0x0000020A5866DC10, 16 bytes long.
Data: < & > 80 EA 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020A5866E070, 16 bytes long.
Data: <@ & > 40 E9 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020A5866E020, 16 bytes long.
Data: < W & > F8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020A5866D6C0, 16 bytes long.
Data: < W & > D8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020A5866DB70, 16 bytes long.
Data: <P & > 50 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020A5866D670, 16 bytes long.
Data: <0 & > 30 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020A5866D440, 16 bytes long.
Data: < & > E0 02 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020A5866DB20, 16 bytes long.
Data: < & > 10 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020A5866DA80, 16 bytes long.
Data: <p & > 70 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020A5866D940, 16 bytes long.
Data: < & > 18 C0 82 26 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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