Task 38626713
| Name | MCL1_RE_A41_A12_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND5042_0 |
| Workunit | 31576793 |
| Created | 24 Apr 2026, 9:27:55 UTC |
| Sent | 24 Apr 2026, 9:30:48 UTC |
| Report deadline | 29 Apr 2026, 9:30:48 UTC |
| Received | 25 Apr 2026, 1:38:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652159 |
| Run time | 5 hours 28 min 53 sec |
| CPU time | 5 hours 26 min 13 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 | 451.21 MB |
| Peak swap size | 6.65 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:42:03 (11004): wrapper (7.9.26016): starting
18:42:03 (11004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A12_0.pdb
QB_A41_A12_0.xml
QB_A41_A12.inpcrd
QB_A41_A12_input.yaml
QB_A41_A12.pdb
QB_A41_A12.prmtop
QB_A41_A12_sys.xml
run.bat
run.sh
18:42:04 (11004): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:42:04 (11004): 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\33\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\33\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 0x000001E06CD4D770, 8 bytes long.
Data: < l > 00 00 CB 6C E0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001E06EA53960, 1080 bytes long.
Data: <Df > 44 66 00 00 CD CD CD CD 90 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E06CD41370, 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 (27932): wrapper (7.9.26016): starting
19:21:14 (27932): 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\33\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 0x000001ED48196320, 8 bytes long.
Data: < ]H > 00 00 5D 48 ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001ED48197020, 1080 bytes long.
Data: < m > E4 6D 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
22:02:34 (9984): wrapper (7.9.26016): starting
22:02:34 (9984): 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\33\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 0x00000227C9F96640, 8 bytes long.
Data: < * ' > 00 00 2A CA 27 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000227C9F97020, 1080 bytes long.
Data: < ' > 10 27 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
22:21:54 (12380): wrapper (7.9.26016): starting
22:21:54 (12380): 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\33\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 0x0000021F3B036590, 8 bytes long.
Data: < : > 00 00 FB 3A 1F 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000021F3B037920, 1080 bytes long.
Data: <\ > 5C 14 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
22:55:44 (27064): wrapper (7.9.26016): starting
22:55:44 (27064): 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\33\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 0x000001FCBA596BD0, 8 bytes long.
Data: < > 00 00 A1 BA FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001FCBA597060, 1080 bytes long.
Data: <4 > 34 0A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
01:01:49 (28292): wrapper (7.9.26016): starting
01:01:49 (28292): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
04:37:24 (28292): C:/Windows/system32/cmd.exe exited; CPU time 12998.687500
04:37:25 (28292): 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: 225698673 bytes.
Dumping objects ->
{1980} normal block at 0x0000020510D853B0, 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 0x0000020510D85340, 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 0x0000020510D852D0, 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 0x0000020510D85180, 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 0x0000020510D850A0, 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 0x0000020510D70090, 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 0x0000020510D6E720, 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 0x0000020510D85CE0, 8 bytes long.
Data: < ( > 00 00 28 11 05 02 00 00
{1076} normal block at 0x0000020510D6D490, 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 0x0000020510D85C90, 8 bytes long.
Data: < p > 20 70 D8 10 05 02 00 00
{294} normal block at 0x0000020510D72950, 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 0x0000020510D86550, 16 bytes long.
Data: <(o > 28 6F D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020510D864B0, 16 bytes long.
Data: < o > 00 6F D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020510D7FC30, 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 0x0000020510D86410, 16 bytes long.
Data: < n > D8 6E D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020510D86AA0, 16 bytes long.
Data: < n > B0 6E D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020510D86500, 16 bytes long.
Data: < n > 88 6E D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020510D865F0, 16 bytes long.
Data: <`n > 60 6E D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020510D85030, 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 0x0000020510D85F60, 16 bytes long.
Data: < > 88 F4 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020510D7FF90, 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 0x0000020510D86960, 16 bytes long.
Data: <` > 60 F4 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020510D85E70, 16 bytes long.
Data: <8 > 38 F4 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020510D86690, 16 bytes long.
Data: < > 10 F4 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020510D86000, 16 bytes long.
Data: < > E8 F3 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020510D86A50, 16 bytes long.
Data: < > C0 F3 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020510D85F10, 16 bytes long.
Data: < > 98 F3 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020510D80110, 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 0x0000020510D86AF0, 16 bytes long.
Data: <p > 70 F3 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020510D6F370, 320 bytes long.
Data: < j > F0 6A D8 10 05 02 00 00 10 01 D8 10 05 02 00 00
{273} normal block at 0x0000020510D86370, 16 bytes long.
Data: <@n > 40 6E D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020510D86640, 16 bytes long.
Data: < n > 18 6E D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020510D80590, 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 0x0000020510D86780, 16 bytes long.
Data: < m > F0 6D D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020510D80290, 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 0x0000020510D86870, 16 bytes long.
Data: <8m > 38 6D D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020510D86B90, 16 bytes long.
Data: < m > 10 6D D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020510D85DD0, 16 bytes long.
Data: < l > E8 6C D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020510D869B0, 16 bytes long.
Data: < l > C0 6C D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020510D85EC0, 16 bytes long.
Data: < l > 98 6C D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020510D85E20, 16 bytes long.
Data: <pl > 70 6C D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020510D863C0, 16 bytes long.
Data: < Q > 10 51 D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020510D85110, 40 bytes long.
Data: < c > C0 63 D8 10 05 02 00 00 90 00 D7 10 05 02 00 00
{259} normal block at 0x0000020510D86A00, 16 bytes long.
Data: <Pl > 50 6C D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020510D868C0, 16 bytes long.
Data: <(l > 28 6C D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020510D7FE70, 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 0x0000020510D865A0, 16 bytes long.
Data: < l > 00 6C D8 10 05 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020510D86C00, 992 bytes long.
Data: < e p > A0 65 D8 10 05 02 00 00 70 FE D7 10 05 02 00 00
{91} normal block at 0x0000020510D7FED0, 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 0x0000020510D7D4F0, 16 bytes long.
Data: < > B0 E6 D6 10 05 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000020510D6E6B0, 40 bytes long.
Data: < > F0 D4 D7 10 05 02 00 00 D0 FE D7 10 05 02 00 00
{68} normal block at 0x0000020510D7DB30, 16 bytes long.
Data: < > 80 EA 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020510D7D450, 16 bytes long.
Data: <@ > 40 E9 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020510D7DD10, 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 0x0000020510D7D680, 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 0x0000020510D7E080, 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 0x0000020510D7D590, 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 0x0000020510D7DF90, 16 bytes long.
Data: < > E0 02 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020510D7E170, 16 bytes long.
Data: < > 10 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020510D7D9F0, 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 0x0000020510D7DCC0, 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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