Task 38618654
| Name | MCL1_A16_A04_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND5497_0 |
| Workunit | 31570110 |
| Created | 18 Apr 2026, 14:35:56 UTC |
| Sent | 18 Apr 2026, 14:36:01 UTC |
| Report deadline | 23 Apr 2026, 14:36:01 UTC |
| Received | 24 Apr 2026, 0:49:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651963 |
| Run time | 8 hours 53 min 47 sec |
| CPU time | 8 hours 11 min 8 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 40,090.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 461.01 MB |
| Peak swap size | 6.60 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:00:13 (20968): wrapper (7.9.26016): starting
21:00:13 (20968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
21:00:30 (20968): Library/usr/bin/tar.exe exited; CPU time 0.062500
21:00:30 (20968): 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\9\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\9\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) : {3835118} normal block at 0x000002177374DB30, 8 bytes long.
Data: < s > 00 00 B2 73 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000002177373DD30, 1080 bytes long.
Data: <| X > 7C 0D 00 00 CD CD CD CD 58 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021773741C70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:38:26 (3756): wrapper (7.9.26016): starting
23:38:26 (3756): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000018921D36B00, 8 bytes long.
Data: < *" > 00 00 2A 22 89 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000018921D376C0, 1080 bytes long.
Data: < > 9C 1B 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
23:48:06 (20156): wrapper (7.9.26016): starting
23:48:06 (20156): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000028EDFC85AE0, 8 bytes long.
Data: < > 00 00 F6 DF 8E 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000028EDFC86EC0, 1080 bytes long.
Data: <tw > 74 77 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
06:37:14 (3096): wrapper (7.9.26016): starting
06:37:14 (3096): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000014009DA65B0, 8 bytes long.
Data: < @ > 00 00 D7 09 40 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000014009DA7710, 1080 bytes long.
Data: < * > 8C 2A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
06:58:27 (5996): wrapper (7.9.26016): starting
06:58:27 (5996): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000002717FD97950, 8 bytes long.
Data: < 9 q > 00 00 39 00 71 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000002717FD983F0, 1080 bytes long.
Data: < @ > F0 40 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
08:00:22 (30284): wrapper (7.9.26016): starting
08:00:22 (30284): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x00000244ADE76D80, 8 bytes long.
Data: < > D > 00 00 3E AE 44 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x00000244ADE77710, 1080 bytes long.
Data: < V > AC 56 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:23:03 (20588): wrapper (7.9.26016): starting
08:23:03 (20588): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000022368906AB0, 8 bytes long.
Data: < h# > 00 00 D8 68 23 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000022368907710, 1080 bytes long.
Data: <t0 > 74 30 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
10:45:17 (13176): wrapper (7.9.26016): starting
10:45:17 (13176): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000022543BF6BF0, 8 bytes long.
Data: < C% > 00 00 BB 43 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000022543BF7710, 1080 bytes long.
Data: < J \ > 84 4A 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
Object dump complete.
11:17:55 (21836): wrapper (7.9.26016): starting
11:17:55 (21836): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000019931926620, 8 bytes long.
Data: < 1 > 00 00 8D 31 99 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x00000199319276E0, 1080 bytes long.
Data: <`U > 60 55 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:20:25 (14880): wrapper (7.9.26016): starting
12:20:25 (14880): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000023268AF70A0, 8 bytes long.
Data: < h2 > 00 00 FF 68 32 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000023268AF7710, 1080 bytes long.
Data: < i > 18 69 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:26:15 (15712): wrapper (7.9.26016): starting
12:26:15 (15712): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000002A55FD66510, 8 bytes long.
Data: < _ > 00 00 CF 5F A5 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000002A55FD676C0, 1080 bytes long.
Data: < * > C0 2A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:39:30 (24672): wrapper (7.9.26016): starting
12:39:30 (24672): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:47:48 (24672): C:/Windows/system32/cmd.exe exited; CPU time 22983.546875
19:47:48 (24672): 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: 417976402 bytes.
Dumping objects ->
{1550} normal block at 0x000002B7BD642050, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x000002B7BD642360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x000002B7BD642750, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1517} normal block at 0x000002B7BD642440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x000002B7BD6426E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x000002B7BD630540, 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) : {1462} normal block at 0x000002B7BD646470, 8 bytes long.
Data: < > 00 00 AB BD B7 02 00 00
{311} normal block at 0x000002B7BD646650, 8 bytes long.
Data: < wd > 10 77 64 BD B7 02 00 00
{302} normal block at 0x000002B7BD632B30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000002B7BD646CE0, 16 bytes long.
Data: < vd > 18 76 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002B7BD6471E0, 16 bytes long.
Data: < ud > F0 75 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002B7BD640040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000002B7BD646790, 16 bytes long.
Data: < ud > C8 75 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002B7BD647140, 16 bytes long.
Data: < ud > A0 75 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B7BD647190, 16 bytes long.
Data: <xud > 78 75 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002B7BD647280, 16 bytes long.
Data: <Pud > 50 75 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B7BD642670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000002B7BD646D30, 16 bytes long.
Data: <8 b > 38 F9 62 BD B7 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B7BD640BE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000002B7BD6469C0, 16 bytes long.
Data: < b > 10 F9 62 BD B7 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B7BD646600, 16 bytes long.
Data: < b > E8 F8 62 BD B7 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B7BD646560, 16 bytes long.
Data: < b > C0 F8 62 BD B7 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B7BD647230, 16 bytes long.
Data: < b > 98 F8 62 BD B7 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B7BD647000, 16 bytes long.
Data: <p b > 70 F8 62 BD B7 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B7BD646FB0, 16 bytes long.
Data: <H b > 48 F8 62 BD B7 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B7BD63FF80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000002B7BD6464C0, 16 bytes long.
Data: < b > 20 F8 62 BD B7 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B7BD62F820, 320 bytes long.
Data: < dd c > C0 64 64 BD B7 02 00 00 80 FF 63 BD B7 02 00 00
{281} normal block at 0x000002B7BD646510, 16 bytes long.
Data: <0ud > 30 75 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B7BD646AB0, 16 bytes long.
Data: < ud > 08 75 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B7BD6408E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000002B7BD646F60, 16 bytes long.
Data: < td > E0 74 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B7BD640580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000002B7BD646EC0, 16 bytes long.
Data: <(td > 28 74 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B7BD646880, 16 bytes long.
Data: < td > 00 74 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B7BD646F10, 16 bytes long.
Data: < sd > D8 73 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B7BD646E70, 16 bytes long.
Data: < sd > B0 73 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B7BD646A60, 16 bytes long.
Data: < sd > 88 73 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B7BD6470F0, 16 bytes long.
Data: <`sd > 60 73 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B7BD646740, 16 bytes long.
Data: < &d > 00 26 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B7BD642600, 40 bytes long.
Data: <@gd @ c > 40 67 64 BD B7 02 00 00 40 05 63 BD B7 02 00 00
{267} normal block at 0x000002B7BD6466A0, 16 bytes long.
Data: <@sd > 40 73 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B7BD646A10, 16 bytes long.
Data: < sd > 18 73 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B7BD640CA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000002B7BD6470A0, 16 bytes long.
Data: < rd > F0 72 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B7BD6472F0, 992 bytes long.
Data: < pd d > A0 70 64 BD B7 02 00 00 A0 0C 64 BD B7 02 00 00
{99} normal block at 0x000002B7BD640520, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000002B7BD63E780, 16 bytes long.
Data: < %d > 20 25 64 BD B7 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000002B7BD642520, 40 bytes long.
Data: < c d > 80 E7 63 BD B7 02 00 00 20 05 64 BD B7 02 00 00
{76} normal block at 0x000002B7BD63E140, 16 bytes long.
Data: < z > 80 EA C3 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002B7BD63E2D0, 16 bytes long.
Data: <@ z > 40 E9 C3 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002B7BD63E280, 16 bytes long.
Data: < W z > F8 57 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002B7BD63E5A0, 16 bytes long.
Data: < W z > D8 57 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002B7BD63E7D0, 16 bytes long.
Data: <P z > 50 04 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002B7BD63E870, 16 bytes long.
Data: <0 z > 30 04 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B7BD63DE70, 16 bytes long.
Data: < z > E0 02 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B7BD63E230, 16 bytes long.
Data: < z > 10 04 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B7BD63E460, 16 bytes long.
Data: <p z > 70 04 C0 7A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B7BD63DB00, 16 bytes long.
Data: < z > 18 C0 BE 7A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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