Task 38616204
| Name | hif2a_2_A12_A23_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND8297_2 |
| Workunit | 31568166 |
| Created | 17 Apr 2026, 18:55:13 UTC |
| Sent | 17 Apr 2026, 18:55:18 UTC |
| Report deadline | 22 Apr 2026, 18:55:18 UTC |
| Received | 18 Apr 2026, 5:23:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651828 |
| Run time | 6 hours 9 min 50 sec |
| CPU time | 5 hours 43 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,498.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 428.36 MB |
| Peak swap size | 4.94 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:59:47 (28244): wrapper (7.9.26016): starting
14:59:47 (28244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
14:59:50 (28244): Library/usr/bin/tar.exe exited; CPU time 0.046875
14:59:50 (28244): 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\0\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\0\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) : {3835163} normal block at 0x0000022C355675E0, 8 bytes long.
Data: < S5, > 00 00 53 35 2C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000022C371665B0, 1080 bytes long.
Data: < \ > 84 85 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022C355711F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:20:32 (31200): wrapper (7.9.26016): starting
16:20:32 (31200): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1510} normal block at 0x0000025C08502B50, 8 bytes long.
Data: < L \ > 00 00 4C 08 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000025C08503750, 1080 bytes long.
Data: < 4 D > FC 34 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
16:25:04 (28668): wrapper (7.9.26016): starting
16:25:04 (28668): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1510} normal block at 0x000001C039E42970, 8 bytes long.
Data: < 9 > 00 00 DE 39 C0 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001C039E43750, 1080 bytes long.
Data: < @ > B0 86 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
Object dump complete.
16:48:54 (36516): wrapper (7.9.26016): starting
16:48:54 (36516): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1510} normal block at 0x000001D4A2562D30, 8 bytes long.
Data: < S > 00 00 53 A2 D4 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001D4A2563980, 1080 bytes long.
Data: < D @ > EC 44 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
Object dump complete.
16:57:14 (21296): wrapper (7.9.26016): starting
16:57:14 (21296): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1510} normal block at 0x0000025553423320, 8 bytes long.
Data: < :SU > 00 00 3A 53 55 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000255534246B0, 1080 bytes long.
Data: <X H > 58 8A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
22:48:13 (13116): wrapper (7.9.26016): starting
22:48:13 (13116): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:22:44 (13116): C:/Windows/system32/cmd.exe exited; CPU time 8604.546875
01:22:44 (13116): 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: 159115978 bytes.
Dumping objects ->
{1598} normal block at 0x000002C42BF8EA00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1587} normal block at 0x000002C42BF8E990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x000002C42BF8E920, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1565} normal block at 0x000002C42BF8E840, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x000002C42BF8E7D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1523} normal block at 0x000002C42BF75DE0, 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) : {1510} normal block at 0x000002C42BF93830, 8 bytes long.
Data: < + > 00 00 F6 2B C4 02 00 00
{304} normal block at 0x000002C42BF937E0, 8 bytes long.
Data: <PH + > 50 48 F9 2B C4 02 00 00
{295} normal block at 0x000002C42BF7D3D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002C42BF93F10, 16 bytes long.
Data: <XG + > 58 47 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C42BF93E70, 16 bytes long.
Data: <0G + > 30 47 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C42BF8F180, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002C42BF93E20, 16 bytes long.
Data: < G + > 08 47 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C42BF93DD0, 16 bytes long.
Data: < F + > E0 46 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C42BF94190, 16 bytes long.
Data: < F + > B8 46 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C42BF93740, 16 bytes long.
Data: < F + > 90 46 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C42BF8EB50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002C42BF93560, 16 bytes long.
Data: <x] + > 78 5D F7 2B C4 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C42BF8F960, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002C42BF94370, 16 bytes long.
Data: <P] + > 50 5D F7 2B C4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C42BF93D80, 16 bytes long.
Data: <(] + > 28 5D F7 2B C4 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C42BF93650, 16 bytes long.
Data: < ] + > 00 5D F7 2B C4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C42BF93510, 16 bytes long.
Data: < \ + > D8 5C F7 2B C4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C42BF93CE0, 16 bytes long.
Data: < \ + > B0 5C F7 2B C4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C42BF93EC0, 16 bytes long.
Data: < \ + > 88 5C F7 2B C4 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C42BF8F900, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002C42BF940F0, 16 bytes long.
Data: <`\ + > 60 5C F7 2B C4 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C42BF75C60, 320 bytes long.
Data: < @ + + > F0 40 F9 2B C4 02 00 00 00 F9 F8 2B C4 02 00 00
{274} normal block at 0x000002C42BF934C0, 16 bytes long.
Data: <pF + > 70 46 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C42BF93B00, 16 bytes long.
Data: <HF + > 48 46 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C42BF8F660, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002C42BF93BA0, 16 bytes long.
Data: < F + > 20 46 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C42BF8F8A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002C42BF93BF0, 16 bytes long.
Data: <hE + > 68 45 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C42BF93AB0, 16 bytes long.
Data: <@E + > 40 45 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C42BF93600, 16 bytes long.
Data: < E + > 18 45 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C42BF93470, 16 bytes long.
Data: < D + > F0 44 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C42BF936F0, 16 bytes long.
Data: < D + > C8 44 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C42BF94000, 16 bytes long.
Data: < D + > A0 44 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C42BF93790, 16 bytes long.
Data: < + > B0 E8 F8 2B C4 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C42BF8E8B0, 40 bytes long.
Data: < 7 + ] + > 90 37 F9 2B C4 02 00 00 E0 5D F7 2B C4 02 00 00
{260} normal block at 0x000002C42BF939C0, 16 bytes long.
Data: < D + > 80 44 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C42BF93B50, 16 bytes long.
Data: <XD + > 58 44 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002C42BF8F780, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002C42BF93A10, 16 bytes long.
Data: <0D + > 30 44 F9 2B C4 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002C42BF94430, 992 bytes long.
Data: < : + + > 10 3A F9 2B C4 02 00 00 80 F7 F8 2B C4 02 00 00
{92} normal block at 0x000002C42BF8F720, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002C42BF88DB0, 16 bytes long.
Data: <` + > 60 E7 F8 2B C4 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002C42BF8E760, 40 bytes long.
Data: < + + > B0 8D F8 2B C4 02 00 00 20 F7 F8 2B C4 02 00 00
{69} normal block at 0x000002C42BF88EF0, 16 bytes long.
Data: < F > 80 EA EC 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C42BF88400, 16 bytes long.
Data: <@ F > 40 E9 EC 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C42BF88EA0, 16 bytes long.
Data: < W F > F8 57 E9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C42BF88C70, 16 bytes long.
Data: < W F > D8 57 E9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C42BF88C20, 16 bytes long.
Data: <P F > 50 04 E9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C42BF88D60, 16 bytes long.
Data: <0 F > 30 04 E9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C42BF88CC0, 16 bytes long.
Data: < F > E0 02 E9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C42BF88310, 16 bytes long.
Data: < F > 10 04 E9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C42BF88900, 16 bytes long.
Data: <p F > 70 04 E9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002C42BF884F0, 16 bytes long.
Data: < F > 18 C0 E7 46 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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