Task 38633532
| Name | hif2a_2_A28_A15_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND7101_0 |
| Workunit | 31582270 |
| Created | 27 Apr 2026, 6:26:14 UTC |
| Sent | 27 Apr 2026, 6:26:23 UTC |
| Report deadline | 2 May 2026, 6:26:23 UTC |
| Received | 2 May 2026, 11:23:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 550825 |
| Run time | 7 hours 31 min 56 sec |
| CPU time | 7 hours 31 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,122.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 461.38 MB |
| Peak swap size | 6.40 GB |
| Peak disk usage | 4.31 GB |
Stderr output
<core_client_version>7.14.2</core_client_version>
<![CDATA[
<stderr_txt>
08:37:53 (37544): wrapper (7.9.26016): starting
08:37:53 (37544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
08:37:56 (37544): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:37:56 (37544): 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\5\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\5\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) : {3835155} normal block at 0x0000020FDBF4E420, 8 bytes long.
Data: < > 00 00 EF DB 0F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000020FDDC3D830, 1080 bytes long.
Data: < 1 H > A4 31 00 00 CD CD CD CD 48 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020FDBF40EE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:48:01 (352): wrapper (7.9.26016): starting
15:48:01 (352): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849838} normal block at 0x000001E76CCAE1E0, 8 bytes long.
Data: < n > 00 00 86 6E E7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001E76CD8EAE0, 1080 bytes long.
Data: < - > A4 2D 00 00 CD CD CD CD C4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E76CCA11A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:07:20 (30392): wrapper (7.9.26016): starting
07:07:20 (30392): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849838} normal block at 0x0000017045C0DD30, 8 bytes long.
Data: < Fp > 00 00 0A 46 70 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x0000017045BFDBF0, 1080 bytes long.
Data: <H > 48 BA 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017045C01580, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:03:57 (48276): wrapper (7.9.26016): starting
07:03:57 (48276): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849838} normal block at 0x0000017EFBF9E500, 8 bytes long.
Data: < O ~ > 00 00 4F FC 7E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x0000017EFBF8DBF0, 1080 bytes long.
Data: <Dr > 44 72 00 00 CD CD CD CD D0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017EFBF916C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:03:39 (21000): wrapper (7.9.26016): starting
07:03:39 (21000): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849838} normal block at 0x00000201B17DE2C0, 8 bytes long.
Data: < > 00 00 1D B3 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x00000201B17CEA20, 1080 bytes long.
Data: <H X > 48 9C 00 00 CD CD CD CD 58 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000201B17D1C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:24:16 (988): wrapper (7.9.26016): starting
07:24:16 (988): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849837} normal block at 0x0000028ED072D860, 8 bytes long.
Data: < > 00 00 AA D0 8E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848644} normal block at 0x0000028ED071DBF0, 1080 bytes long.
Data: < > 90 B7 00 00 CD CD CD CD E0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000028ED0721300, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:46:07 (49596): wrapper (7.9.26016): starting
14:46:07 (49596): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849838} normal block at 0x000001FC2625E3E0, 8 bytes long.
Data: < #& > 00 00 23 26 FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001FC2633EA60, 1080 bytes long.
Data: < > C0 C0 00 00 CD CD CD CD 84 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FC26251440, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:43:48 (37784): wrapper (7.9.26016): starting
09:43:48 (37784): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
13:21:06 (37784): C:/Windows/system32/cmd.exe exited; CPU time 12599.828125
13:21:06 (37784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 242190676 bytes.
Dumping objects ->
{3849926} normal block at 0x000002A26E8C9BC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849915} normal block at 0x000002A26E8C97D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849904} normal block at 0x000002A26E8C9760, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849893} normal block at 0x000002A26E8C9220, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849882} normal block at 0x000002A26E8C9A70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849851} normal block at 0x000002A27045AF70, 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) : {3849838} normal block at 0x000002A26E89DB10, 8 bytes long.
Data: < ‡n¢ > 00 00 87 6E A2 02 00 00
{3848646} normal block at 0x000002A26E89DA70, 8 bytes long.
Data: <0ØFp¢ > 30 D8 46 70 A2 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A26E8908A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002A26E891F30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002A26E8A6470, 16 bytes long.
Data: <hlŠn¢ > 68 6C 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002A26E8A5F70, 16 bytes long.
Data: <@lŠn¢ > 40 6C 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002A26E8A0370, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002A26E8A5ED0, 16 bytes long.
Data: < lŠn¢ > 18 6C 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A26E8A61F0, 16 bytes long.
Data: <ðkŠn¢ > F0 6B 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A26E8A5B10, 16 bytes long.
Data: <ÈkŠn¢ > C8 6B 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A26E8A5D90, 16 bytes long.
Data: < kŠn¢ > A0 6B 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A26E8A17E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002A26E8A68D0, 16 bytes long.
Data: <hþ n¢ > 68 FE 88 6E A2 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A26E8A04F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002A26E8A5A20, 16 bytes long.
Data: <@þ n¢ > 40 FE 88 6E A2 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A26E8A5FC0, 16 bytes long.
Data: < þ n¢ > 18 FE 88 6E A2 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A26E8A6880, 16 bytes long.
Data: <ðý n¢ > F0 FD 88 6E A2 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A26E8A6650, 16 bytes long.
Data: <Èý n¢ > C8 FD 88 6E A2 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A26E8A6420, 16 bytes long.
Data: < ý n¢ > A0 FD 88 6E A2 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A26E8A5980, 16 bytes long.
Data: <xý n¢ > 78 FD 88 6E A2 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A26E89FAD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002A26E8A6010, 16 bytes long.
Data: <Pý n¢ > 50 FD 88 6E A2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A26E88FD50, 320 bytes long.
Data: < `Šn¢ Ðú‰n¢ > 10 60 8A 6E A2 02 00 00 D0 FA 89 6E A2 02 00 00
{277} normal block at 0x000002A26E8A6380, 16 bytes long.
Data: < kŠn¢ > 80 6B 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A26E8A60B0, 16 bytes long.
Data: <XkŠn¢ > 58 6B 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A26E89FE90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002A26E8A61A0, 16 bytes long.
Data: <0kŠn¢ > 30 6B 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A26E89F9B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002A26E8A5E80, 16 bytes long.
Data: <xjŠn¢ > 78 6A 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A26E8A6830, 16 bytes long.
Data: <PjŠn¢ > 50 6A 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A26E8A6330, 16 bytes long.
Data: <(jŠn¢ > 28 6A 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A26E8A59D0, 16 bytes long.
Data: < jŠn¢ > 00 6A 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A26E8A67E0, 16 bytes long.
Data: <ØiŠn¢ > D8 69 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A26E8A65B0, 16 bytes long.
Data: <°iŠn¢ > B0 69 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A26E8A5F20, 16 bytes long.
Data: <@ Šn¢ > 40 15 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A26E8A1540, 40 bytes long.
Data: < _Šn¢ p¯Ep¢ > 20 5F 8A 6E A2 02 00 00 70 AF 45 70 A2 02 00 00
{263} normal block at 0x000002A26E8A66F0, 16 bytes long.
Data: < iŠn¢ > 90 69 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A26E8A66A0, 16 bytes long.
Data: <hiŠn¢ > 68 69 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A26E8A06D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002A26E8A5AC0, 16 bytes long.
Data: <@iŠn¢ > 40 69 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A26E8A6940, 992 bytes long.
Data: <ÀZŠn¢ Ð Šn¢ > C0 5A 8A 6E A2 02 00 00 D0 06 8A 6E A2 02 00 00
{95} normal block at 0x000002A26E89F950, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002A26E89D700, 16 bytes long.
Data: <Ð Šn¢ > D0 14 8A 6E A2 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002A26E8A14D0, 40 bytes long.
Data: < ׉n¢ Pù‰n¢ > 00 D7 89 6E A2 02 00 00 50 F9 89 6E A2 02 00 00
{72} normal block at 0x000002A26E89DED0, 16 bytes long.
Data: < êØ%ö > 80 EA D8 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002A26E89DDE0, 16 bytes long.
Data: <@éØ%ö > 40 E9 D8 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002A26E89E2E0, 16 bytes long.
Data: <øWÕ%ö > F8 57 D5 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002A26E89E240, 16 bytes long.
Data: <ØWÕ%ö > D8 57 D5 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A26E89E060, 16 bytes long.
Data: <P Õ%ö > 50 04 D5 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A26E89D9D0, 16 bytes long.
Data: <0 Õ%ö > 30 04 D5 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A26E89D980, 16 bytes long.
Data: <à Õ%ö > E0 02 D5 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A26E89E4C0, 16 bytes long.
Data: < Õ%ö > 10 04 D5 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A26E89DBB0, 16 bytes long.
Data: <p Õ%ö > 70 04 D5 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A26E89E1F0, 16 bytes long.
Data: < ÀÓ%ö > 18 C0 D3 25 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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