Task 38626426
| Name | MCL1_RE_A24_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND4750_0 |
| Workunit | 31576526 |
| Created | 24 Apr 2026, 9:13:11 UTC |
| Sent | 24 Apr 2026, 9:30:48 UTC |
| Report deadline | 29 Apr 2026, 9:30:48 UTC |
| Received | 24 Apr 2026, 22:02:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652159 |
| Run time | 3 hours 54 min 48 sec |
| CPU time | 3 hours 52 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,461.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 434.26 MB |
| Peak swap size | 6.61 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:42:01 (26736): wrapper (7.9.26016): starting
18:42:01 (26736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
run.bat
run.sh
18:42:03 (26736): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:42:03 (26736): 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\24\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\24\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) : {3835543} normal block at 0x00000236136DDD00, 8 bytes long.
Data: < 6 > 00 00 BB 13 36 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000236136CD930, 1080 bytes long.
Data: < X p > 8C 58 00 00 CD CD CD CD 70 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000236136D23D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:21:14 (2360): wrapper (7.9.26016): starting
19:21:14 (2360): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1891} normal block at 0x00000223092967E0, 8 bytes long.
Data: < \ # > 00 00 5C 09 23 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000022309297080, 1080 bytes long.
Data: < N > EC 4E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:08:17 (26844): wrapper (7.9.26016): starting
22:08:17 (26844): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1891} normal block at 0x0000024B6B8860F0, 8 bytes long.
Data: < kK > 00 00 84 6B 4B 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000024B6B887020, 1080 bytes long.
Data: < F > BC 46 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
22:21:50 (7916): wrapper (7.9.26016): starting
22:21:50 (7916): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1891} normal block at 0x000001942BA96A30, 8 bytes long.
Data: < + > 00 00 A6 2B 94 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001942BA970A0, 1080 bytes long.
Data: <Ti > 54 69 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
Object dump complete.
22:55:30 (2684): wrapper (7.9.26016): starting
22:55:30 (2684): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1891} normal block at 0x0000029650676190, 8 bytes long.
Data: < P > 00 00 B0 50 96 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000029650677020, 1080 bytes long.
Data: < n > BC 6E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:55:58 (15348): wrapper (7.9.26016): starting
22:55:58 (15348): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:01:43 (15348): C:/Windows/system32/cmd.exe exited; CPU time 7567.203125
01:01:43 (15348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 133388587 bytes.
Dumping objects ->
{1980} normal block at 0x00000192FB0654A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1969} normal block at 0x00000192FB065190, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1958} normal block at 0x00000192FB0653C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1947} normal block at 0x00000192FB065430, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1936} normal block at 0x00000192FB065660, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1905} normal block at 0x00000192FB0500A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1894} normal block at 0x00000192FB04E5C0, 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) : {1891} normal block at 0x00000192FB065DE0, 8 bytes long.
Data: < V > 00 00 56 FB 92 01 00 00
{1076} normal block at 0x00000192FB04D490, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x00000192FB0666A0, 8 bytes long.
Data: <0p > 30 70 06 FB 92 01 00 00
{294} normal block at 0x00000192FB052210, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000192FB066970, 16 bytes long.
Data: <8o > 38 6F 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000192FB066A60, 16 bytes long.
Data: < o > 10 6F 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000192FB05FA00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000192FB065E80, 16 bytes long.
Data: < n > E8 6E 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000192FB066380, 16 bytes long.
Data: < n > C0 6E 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000192FB0667E0, 16 bytes long.
Data: < n > 98 6E 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000192FB066010, 16 bytes long.
Data: <pn > 70 6E 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000192FB065350, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000192FB066920, 16 bytes long.
Data: < > 98 F4 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000192FB0602A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000192FB066790, 16 bytes long.
Data: <p > 70 F4 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000192FB065E30, 16 bytes long.
Data: <H > 48 F4 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000192FB066650, 16 bytes long.
Data: < > 20 F4 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000192FB065F20, 16 bytes long.
Data: < > F8 F3 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000192FB0660B0, 16 bytes long.
Data: < > D0 F3 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000192FB0668D0, 16 bytes long.
Data: < > A8 F3 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000192FB060120, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000192FB0662E0, 16 bytes long.
Data: < > 80 F3 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000192FB04F380, 320 bytes long.
Data: < b > E0 62 06 FB 92 01 00 00 20 01 06 FB 92 01 00 00
{273} normal block at 0x00000192FB066100, 16 bytes long.
Data: <Pn > 50 6E 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000192FB065D40, 16 bytes long.
Data: <(n > 28 6E 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000192FB05F9A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000192FB066150, 16 bytes long.
Data: < n > 00 6E 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000192FB060060, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000192FB0669C0, 16 bytes long.
Data: <Hm > 48 6D 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000192FB066470, 16 bytes long.
Data: < m > 20 6D 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000192FB065CA0, 16 bytes long.
Data: < l > F8 6C 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000192FB066880, 16 bytes long.
Data: < l > D0 6C 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000192FB066740, 16 bytes long.
Data: < l > A8 6C 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000192FB065C50, 16 bytes long.
Data: < l > 80 6C 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000192FB065CF0, 16 bytes long.
Data: < R > E0 52 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000192FB0652E0, 40 bytes long.
Data: < \ > F0 5C 06 FB 92 01 00 00 A0 00 05 FB 92 01 00 00
{259} normal block at 0x00000192FB065D90, 16 bytes long.
Data: <`l > 60 6C 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000192FB066830, 16 bytes long.
Data: <8l > 38 6C 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000192FB060600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000192FB065ED0, 16 bytes long.
Data: < l > 10 6C 06 FB 92 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000192FB066C10, 992 bytes long.
Data: < ^ > D0 5E 06 FB 92 01 00 00 00 06 06 FB 92 01 00 00
{91} normal block at 0x00000192FB0601E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000192FB05DFA0, 16 bytes long.
Data: <P > 50 E5 04 FB 92 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000192FB04E550, 40 bytes long.
Data: < > A0 DF 05 FB 92 01 00 00 E0 01 06 FB 92 01 00 00
{68} normal block at 0x00000192FB05D780, 16 bytes long.
Data: < > 80 EA 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000192FB05DF00, 16 bytes long.
Data: <@ > 40 E9 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000192FB05D8C0, 16 bytes long.
Data: < W > F8 57 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000192FB05E180, 16 bytes long.
Data: < W > D8 57 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000192FB05DEB0, 16 bytes long.
Data: <P > 50 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000192FB05DB90, 16 bytes long.
Data: <0 > 30 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000192FB05D9B0, 16 bytes long.
Data: < > E0 02 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000192FB05D730, 16 bytes long.
Data: < > 10 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000192FB05E220, 16 bytes long.
Data: <p > 70 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000192FB05DE10, 16 bytes long.
Data: < > 18 C0 89 86 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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