Task 38638721
| Name | BACE_A26_A30_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND1857_0 |
| Workunit | 31586463 |
| Created | 30 Apr 2026, 9:57:40 UTC |
| Sent | 30 Apr 2026, 9:57:44 UTC |
| Report deadline | 5 May 2026, 9:57:44 UTC |
| Received | 7 May 2026, 12:12:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620726 |
| Run time | 9 hours 0 min 1 sec |
| CPU time | 8 hours 34 min 47 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 6,467.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 584.13 MB |
| Peak swap size | 3.63 GB |
| Peak disk usage | 4.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:34:29 (18796): wrapper (7.9.26016): starting
04:34:29 (18796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A30_0.pdb
QB_A26_A30_0.xml
QB_A26_A30.inpcrd
QB_A26_A30_input.yaml
QB_A26_A30.pdb
QB_A26_A30.prmtop
QB_A26_A30_sys.xml
run.bat
run.sh
04:34:31 (18796): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:34:31 (18796): 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\8\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\8\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) : {3835265} normal block at 0x000002B0824F7080, 8 bytes long.
Data: < H > 00 00 48 82 B0 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834040} normal block at 0x000002B08424FE90, 1080 bytes long.
Data: <<" > 3C 22 00 00 CD CD CD CD E0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002B082500F90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
03:27:41 (18992): wrapper (7.9.26016): starting
03:27:41 (18992): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\8\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1526} normal block at 0x000001F2F0531F70, 8 bytes long.
Data: < > 00 00 E5 F1 F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F2F0533410, 1080 bytes long.
Data: < X > F0 17 00 00 CD CD CD CD 58 00 00 00 00 00 00 00
Object dump complete.
04:14:18 (12348): wrapper (7.9.26016): starting
04:14:18 (12348): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\8\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1526} normal block at 0x0000020536C62930, 8 bytes long.
Data: < e8 > 00 00 65 38 05 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000020536C63B00, 1080 bytes long.
Data: < / , > A0 2F 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
Object dump complete.
16:36:13 (19160): wrapper (7.9.26016): starting
16:36:13 (19160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\8\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1526} normal block at 0x00000236016D30C0, 8 bytes long.
Data: < 6 > 00 00 F9 02 36 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000236016D3B10, 1080 bytes long.
Data: < @ > C0 09 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
Object dump complete.
17:23:01 (5588): wrapper (7.9.26016): starting
17:23:01 (5588): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\8\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1526} normal block at 0x0000017162152DE0, 8 bytes long.
Data: < cq > 00 00 A1 63 71 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000017162153B00, 1080 bytes long.
Data: < L > 88 1B 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
17:58:53 (6276): wrapper (7.9.26016): starting
17:58:53 (6276): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\8\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:55:19 (6276): C:/Windows/system32/cmd.exe exited; CPU time 30885.515625
02:55:19 (6276): 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: 447634118 bytes.
Dumping objects ->
{1615} normal block at 0x000002170E34BA10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1604} normal block at 0x000002170E34B620, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000002170E34B3F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1582} normal block at 0x000002170E34B8C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x000002170E34B4D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1540} normal block at 0x000002170E33AB20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x000002170E336340, 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) : {1526} normal block at 0x000002170E352C50, 8 bytes long.
Data: < 1 > 00 00 31 0E 17 02 00 00
{904} normal block at 0x000002170E353730, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{302} normal block at 0x000002170E352CF0, 8 bytes long.
Data: <@<5 > 40 3C 35 0E 17 02 00 00
{293} normal block at 0x000002170E3525B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000002170E3529D0, 16 bytes long.
Data: <H;5 > 48 3B 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002170E352930, 16 bytes long.
Data: < ;5 > 20 3B 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002170E34D040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000002170E352A70, 16 bytes long.
Data: < :5 > F8 3A 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002170E353420, 16 bytes long.
Data: < :5 > D0 3A 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002170E3531F0, 16 bytes long.
Data: < :5 > A8 3A 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002170E352C00, 16 bytes long.
Data: < :5 > 80 3A 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002170E34B9A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000002170E3528E0, 16 bytes long.
Data: <H%5 > 48 25 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002170E34D280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000002170E352890, 16 bytes long.
Data: < %5 > 20 25 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002170E352A20, 16 bytes long.
Data: < $5 > F8 24 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002170E3530B0, 16 bytes long.
Data: < $5 > D0 24 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002170E3527F0, 16 bytes long.
Data: < $5 > A8 24 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002170E3527A0, 16 bytes long.
Data: < $5 > 80 24 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002170E352750, 16 bytes long.
Data: <X$5 > 58 24 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002170E34D760, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000002170E352BB0, 16 bytes long.
Data: <0$5 > 30 24 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002170E352430, 320 bytes long.
Data: < +5 ` 4 > B0 2B 35 0E 17 02 00 00 60 D7 34 0E 17 02 00 00
{272} normal block at 0x000002170E353470, 16 bytes long.
Data: <`:5 > 60 3A 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002170E352F20, 16 bytes long.
Data: <8:5 > 38 3A 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002170E34D100, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000002170E352980, 16 bytes long.
Data: < :5 > 10 3A 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002170E34D640, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000002170E353060, 16 bytes long.
Data: <X95 > 58 39 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002170E352F70, 16 bytes long.
Data: <095 > 30 39 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002170E3526B0, 16 bytes long.
Data: < 95 > 08 39 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002170E353150, 16 bytes long.
Data: < 85 > E0 38 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002170E353510, 16 bytes long.
Data: < 85 > B8 38 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002170E353330, 16 bytes long.
Data: < 85 > 90 38 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002170E3533D0, 16 bytes long.
Data: <0 4 > 30 B9 34 0E 17 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002170E34B930, 40 bytes long.
Data: < 35 3 > D0 33 35 0E 17 02 00 00 20 AB 33 0E 17 02 00 00
{258} normal block at 0x000002170E3532E0, 16 bytes long.
Data: <p85 > 70 38 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002170E352B60, 16 bytes long.
Data: <H85 > 48 38 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002170E34D400, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002170E352E80, 16 bytes long.
Data: < 85 > 20 38 35 0E 17 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002170E353820, 992 bytes long.
Data: < .5 4 > 80 2E 35 0E 17 02 00 00 00 D4 34 0E 17 02 00 00
{90} normal block at 0x000002170E34D4C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002170E346EE0, 16 bytes long.
Data: < 4 > B0 B5 34 0E 17 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002170E34B5B0, 40 bytes long.
Data: < n4 4 > E0 6E 34 0E 17 02 00 00 C0 D4 34 0E 17 02 00 00
{65} normal block at 0x000002170E3465D0, 16 bytes long.
Data: < c > 80 EA ED 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002170E346E90, 16 bytes long.
Data: <@ c > 40 E9 ED 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002170E3467B0, 16 bytes long.
Data: < W c > F8 57 EA 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002170E346DA0, 16 bytes long.
Data: < W c > D8 57 EA 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002170E3472F0, 16 bytes long.
Data: <P c > 50 04 EA 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002170E346760, 16 bytes long.
Data: <0 c > 30 04 EA 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002170E346800, 16 bytes long.
Data: < c > E0 02 EA 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002170E346710, 16 bytes long.
Data: < c > 10 04 EA 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002170E346B70, 16 bytes long.
Data: <p c > 70 04 EA 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002170E347340, 16 bytes long.
Data: < c > 18 C0 E8 63 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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