Task 38619477
| Name | p38_2_A15_A03_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND0550_0 |
| Workunit | 31570836 |
| Created | 18 Apr 2026, 22:27:22 UTC |
| Sent | 18 Apr 2026, 22:27:25 UTC |
| Report deadline | 23 Apr 2026, 22:27:25 UTC |
| Received | 20 Apr 2026, 11:33:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 6 hours 50 min 41 sec |
| CPU time | 6 hours 50 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 673.21 MB |
| Peak swap size | 6.70 GB |
| Peak disk usage | 3.12 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:16:26 (46148): wrapper (7.9.26016): starting
22:16:26 (46148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
run.bat
run.sh
22:16:27 (46148): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:16:27 (46148): 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\3\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\3\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) : {3835111} normal block at 0x0000013FB590DA40, 8 bytes long.
Data: < ? > 00 00 CE B5 3F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000013FB58FD8B0, 1080 bytes long.
Data: < > D0 96 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000013FB5901560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:23:24 (39208): wrapper (7.9.26016): starting
02:23:24 (39208): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000010EBAE36150, 8 bytes long.
Data: < > 00 00 1C BB 0E 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000010EBAE36860, 1080 bytes long.
Data: < > BC 94 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
03:43:48 (43004): wrapper (7.9.26016): starting
03:43:48 (43004): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000001DC609F63B0, 8 bytes long.
Data: < ` > 00 00 E4 60 DC 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001DC609F6AC0, 1080 bytes long.
Data: <lN > 6C 4E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
05:02:55 (30376): wrapper (7.9.26016): starting
05:02:55 (30376): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000001E800635AF0, 8 bytes long.
Data: < > 00 00 A3 00 E8 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E800636AC0, 1080 bytes long.
Data: < > C8 BE 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
06:22:04 (41400): wrapper (7.9.26016): starting
06:22:04 (41400): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000021BE2F363E0, 8 bytes long.
Data: < > 00 00 EA E2 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000021BE2F36C30, 1080 bytes long.
Data: < > 20 85 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:45:43 (23828): wrapper (7.9.26016): starting
07:45:43 (23828): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000015046775820, 8 bytes long.
Data: < FP > 00 00 CF 46 50 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000015046776AC0, 1080 bytes long.
Data: < > BC CE 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:19:08 (56264): wrapper (7.9.26016): starting
08:19:08 (56264): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000026643196550, 8 bytes long.
Data: < mCf > 00 00 6D 43 66 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000026643196B70, 1080 bytes long.
Data: <| > 7C D8 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
09:30:43 (51104): wrapper (7.9.26016): starting
09:30:43 (51104): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000023D86B957D0, 8 bytes long.
Data: < = > 00 00 FB 86 3D 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023D86B96AC0, 1080 bytes long.
Data: < C > A4 43 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
11:00:53 (19640): wrapper (7.9.26016): starting
11:00:53 (19640): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000022196575960, 8 bytes long.
Data: < N ! > 00 00 4E 96 21 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022196576AC0, 1080 bytes long.
Data: < > E4 C4 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:19:48 (16556): wrapper (7.9.26016): starting
12:19:48 (16556): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x00000237095A5EC0, 8 bytes long.
Data: < 7 > 00 00 96 09 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000237095A6B70, 1080 bytes long.
Data: < > A8 8E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:22:06 (34760): wrapper (7.9.26016): starting
17:22:06 (34760): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:06:43 (34760): C:/Windows/system32/cmd.exe exited; CPU time 6276.078125
19:06:43 (34760): 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: 124343992 bytes.
Dumping objects ->
{1545} normal block at 0x00000299BDA14F30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x00000299BDA14DE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x00000299BDA14FA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1512} normal block at 0x00000299BDA14980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x00000299BDA14EC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1470} normal block at 0x00000299BD9FF450, 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) : {1457} normal block at 0x00000299BDA15BE0, 8 bytes long.
Data: < > 00 00 E0 BD 99 02 00 00
{305} normal block at 0x00000299BDA163B0, 8 bytes long.
Data: < j > C0 6A A1 BD 99 02 00 00
{296} normal block at 0x00000299BDA01B50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000299BDA15B90, 16 bytes long.
Data: < i > C8 69 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000299BDA15DC0, 16 bytes long.
Data: < i > A0 69 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000299BDA0FB80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000299BDA15B40, 16 bytes long.
Data: <xi > 78 69 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000299BDA15A00, 16 bytes long.
Data: <Pi > 50 69 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000299BDA15FA0, 16 bytes long.
Data: <(i > 28 69 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000299BDA164A0, 16 bytes long.
Data: < i > 00 69 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000299BDA14E50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000299BDA15960, 16 bytes long.
Data: < + > 08 2B A0 BD 99 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000299BDA10120, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000299BDA15A50, 16 bytes long.
Data: < * > E0 2A A0 BD 99 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000299BDA15AA0, 16 bytes long.
Data: < * > B8 2A A0 BD 99 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000299BDA15910, 16 bytes long.
Data: < * > 90 2A A0 BD 99 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000299BDA158C0, 16 bytes long.
Data: <h* > 68 2A A0 BD 99 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000299BDA15820, 16 bytes long.
Data: <@* > 40 2A A0 BD 99 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000299BDA15AF0, 16 bytes long.
Data: < * > 18 2A A0 BD 99 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000299BDA0FF40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000299BDA157D0, 16 bytes long.
Data: < ) > F0 29 A0 BD 99 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000299BDA029F0, 320 bytes long.
Data: < W @ > D0 57 A1 BD 99 02 00 00 40 FF A0 BD 99 02 00 00
{275} normal block at 0x00000299BDA16040, 16 bytes long.
Data: < h > E0 68 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000299BDA16400, 16 bytes long.
Data: < h > B8 68 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000299BDA0F700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000299BDA160E0, 16 bytes long.
Data: < h > 90 68 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000299BDA0FEE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000299BDA16090, 16 bytes long.
Data: < g > D8 67 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000299BDA15FF0, 16 bytes long.
Data: < g > B0 67 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000299BDA16130, 16 bytes long.
Data: < g > 88 67 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000299BDA15780, 16 bytes long.
Data: <`g > 60 67 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000299BDA164F0, 16 bytes long.
Data: <8g > 38 67 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000299BDA159B0, 16 bytes long.
Data: < g > 10 67 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000299BDA165E0, 16 bytes long.
Data: <`J > 60 4A A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000299BDA14A60, 40 bytes long.
Data: < e P > E0 65 A1 BD 99 02 00 00 50 F4 9F BD 99 02 00 00
{261} normal block at 0x00000299BDA16360, 16 bytes long.
Data: < f > F0 66 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000299BDA15EB0, 16 bytes long.
Data: < f > C8 66 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000299BDA0F820, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000299BDA15E60, 16 bytes long.
Data: < f > A0 66 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000299BDA166A0, 992 bytes long.
Data: <`^ > 60 5E A1 BD 99 02 00 00 20 F8 A0 BD 99 02 00 00
{93} normal block at 0x00000299BDA100C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000299BDA0D2C0, 16 bytes long.
Data: < I > 10 49 A1 BD 99 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000299BDA14910, 40 bytes long.
Data: < > C0 D2 A0 BD 99 02 00 00 C0 00 A1 BD 99 02 00 00
{70} normal block at 0x00000299BDA0D6D0, 16 bytes long.
Data: < s > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000299BDA0D680, 16 bytes long.
Data: <@ s > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000299BDA0DC70, 16 bytes long.
Data: < Wp > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000299BDA0D900, 16 bytes long.
Data: < Wp > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000299BDA0D7C0, 16 bytes long.
Data: <P p > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000299BDA0D360, 16 bytes long.
Data: <0 p > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000299BDA0DBD0, 16 bytes long.
Data: < p > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000299BDA0DF40, 16 bytes long.
Data: < p > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000299BDA0DD60, 16 bytes long.
Data: <p p > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000299BDA0D4A0, 16 bytes long.
Data: < n > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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