Task 38619779
| Name | p38_2_A08_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND7881_1 |
| Workunit | 31570108 |
| Created | 19 Apr 2026, 1:42:27 UTC |
| Sent | 19 Apr 2026, 1:42:39 UTC |
| Report deadline | 24 Apr 2026, 1:42:39 UTC |
| Received | 20 Apr 2026, 16:16:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651497 |
| Run time | 10 hours 2 min 28 sec |
| CPU time | 9 hours 34 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,884.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 645.19 MB |
| Peak swap size | 5.27 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:44:15 (22420): wrapper (7.9.26016): starting
20:44:15 (22420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
20:44:16 (22420): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:44:16 (22420): 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\14\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\14\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) : {3835518} normal block at 0x00000240F8ACDD10, 8 bytes long.
Data: < @ > 00 00 DB F8 40 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000240F8ABD750, 1080 bytes long.
Data: < q ` > 9C 71 00 00 CD CD CD CD 60 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000240F8AC08C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:55:52 (27072): wrapper (7.9.26016): starting
01:55:52 (27072): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x0000022417596390, 8 bytes long.
Data: < $ > 00 00 08 19 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022417596B90, 1080 bytes long.
Data: <0r > 30 72 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
09:10:42 (20008): wrapper (7.9.26016): starting
09:10:42 (20008): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x0000021719316800, 8 bytes long.
Data: < o > 00 00 6F 19 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000217193174B0, 1080 bytes long.
Data: < X > 80 58 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:39:59 (25580): wrapper (7.9.26016): starting
15:39:59 (25580): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x000001B921946180, 8 bytes long.
Data: < C# > 00 00 43 23 B9 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001B921946B10, 1080 bytes long.
Data: < ' > E4 27 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
17:39:35 (25992): wrapper (7.9.26016): starting
17:39:35 (25992): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x0000017B2FA657D0, 8 bytes long.
Data: < /{ > 00 00 A2 2F 7B 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000017B2FA66B10, 1080 bytes long.
Data: <xU > 78 55 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:08:02 (21300): wrapper (7.9.26016): starting
21:08:02 (21300): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x00000116BE385E60, 8 bytes long.
Data: < w > 00 00 77 BE 16 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000116BE386B10, 1080 bytes long.
Data: < 8 > B8 38 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
01:27:00 (31120): wrapper (7.9.26016): starting
01:27:00 (31120): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x000001DD67CF6240, 8 bytes long.
Data: < h > 00 00 1F 68 DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001DD67CF66D0, 1080 bytes long.
Data: < h > 18 68 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:42:10 (9668): Can't acquire lockfile (32) - waiting 35s
08:42:45 (9668): wrapper (7.9.26016): starting
08:42:45 (9668): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:16:21 (9668): C:/Windows/system32/cmd.exe exited; CPU time 8733.343750
11:16:21 (9668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 171499151 bytes.
Dumping objects ->
{1956} normal block at 0x000001DFCD4C44A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1945} normal block at 0x000001DFCD4C3F60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1934} normal block at 0x000001DFCD4C4660, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1923} normal block at 0x000001DFCD4C4510, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1912} normal block at 0x000001DFCD4C4430, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1881} normal block at 0x000001DFCD4AEEF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1870} normal block at 0x000001DFCD4AB560, 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) : {1867} normal block at 0x000001DFCD4C5DF0, 8 bytes long.
Data: < > 00 00 8B CD DF 01 00 00
{1067} normal block at 0x000001DFCD4AD2E0, 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 0x000001DFCD4C5D00, 8 bytes long.
Data: < kL > 90 6B 4C CD DF 01 00 00
{297} normal block at 0x000001DFCD4B1E80, 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 0x000001DFCD4C5DA0, 16 bytes long.
Data: < jL > 98 6A 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DFCD4C59E0, 16 bytes long.
Data: <pjL > 70 6A 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DFCD4C0DB0, 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 0x000001DFCD4C5CB0, 16 bytes long.
Data: <HjL > 48 6A 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DFCD4C6070, 16 bytes long.
Data: < jL > 20 6A 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DFCD4C62A0, 16 bytes long.
Data: < iL > F8 69 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DFCD4C65C0, 16 bytes long.
Data: < iL > D0 69 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DFCD4C4580, 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 0x000001DFCD4C6570, 16 bytes long.
Data: < K > 88 03 4B CD DF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DFCD4C1950, 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 0x000001DFCD4C5C10, 16 bytes long.
Data: <` K > 60 03 4B CD DF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DFCD4C6020, 16 bytes long.
Data: <8 K > 38 03 4B CD DF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DFCD4C5BC0, 16 bytes long.
Data: < K > 10 03 4B CD DF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DFCD4C5940, 16 bytes long.
Data: < K > E8 02 4B CD DF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DFCD4C5B20, 16 bytes long.
Data: < K > C0 02 4B CD DF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DFCD4C5A80, 16 bytes long.
Data: < K > 98 02 4B CD DF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DFCD4C0B10, 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 0x000001DFCD4C5C60, 16 bytes long.
Data: <p K > 70 02 4B CD DF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DFCD4B0270, 320 bytes long.
Data: <`\L L > 60 5C 4C CD DF 01 00 00 10 0B 4C CD DF 01 00 00
{276} normal block at 0x000001DFCD4C5850, 16 bytes long.
Data: < iL > B0 69 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DFCD4C57B0, 16 bytes long.
Data: < iL > 88 69 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DFCD4C1890, 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 0x000001DFCD4C5D50, 16 bytes long.
Data: <`iL > 60 69 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DFCD4C1350, 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 0x000001DFCD4C6160, 16 bytes long.
Data: < hL > A8 68 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DFCD4C6110, 16 bytes long.
Data: < hL > 80 68 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DFCD4C5990, 16 bytes long.
Data: <XhL > 58 68 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DFCD4C6660, 16 bytes long.
Data: <0hL > 30 68 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DFCD4C62F0, 16 bytes long.
Data: < hL > 08 68 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DFCD4C5EE0, 16 bytes long.
Data: < gL > E0 67 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DFCD4C5FD0, 16 bytes long.
Data: < BL > 00 42 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DFCD4C4200, 40 bytes long.
Data: < _L J > D0 5F 4C CD DF 01 00 00 F0 EE 4A CD DF 01 00 00
{262} normal block at 0x000001DFCD4C58A0, 16 bytes long.
Data: < gL > C0 67 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DFCD4C6250, 16 bytes long.
Data: < gL > 98 67 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DFCD4C1230, 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 0x000001DFCD4C5A30, 16 bytes long.
Data: <pgL > 70 67 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DFCD4C6770, 992 bytes long.
Data: <0ZL 0 L > 30 5A 4C CD DF 01 00 00 30 12 4C CD DF 01 00 00
{94} normal block at 0x000001DFCD4C1650, 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 0x000001DFCD4BD170, 16 bytes long.
Data: < AL > 90 41 4C CD DF 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001DFCD4C4190, 40 bytes long.
Data: <p K P L > 70 D1 4B CD DF 01 00 00 50 16 4C CD DF 01 00 00
{71} normal block at 0x000001DFCD4BD990, 16 bytes long.
Data: < w > 80 EA 77 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DFCD4BD800, 16 bytes long.
Data: <@ w > 40 E9 77 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DFCD4BD5D0, 16 bytes long.
Data: < Wt > F8 57 74 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DFCD4BD120, 16 bytes long.
Data: < Wt > D8 57 74 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DFCD4BD300, 16 bytes long.
Data: <P t > 50 04 74 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DFCD4BD490, 16 bytes long.
Data: <0 t > 30 04 74 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DFCD4BD8A0, 16 bytes long.
Data: < t > E0 02 74 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DFCD4BDB70, 16 bytes long.
Data: < t > 10 04 74 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DFCD4BDDF0, 16 bytes long.
Data: <p t > 70 04 74 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DFCD4BDEE0, 16 bytes long.
Data: < r > 18 C0 72 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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