Task 38618465
| Name | hif2a_A28_A34_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND4033_0 |
| Workunit | 31569954 |
| Created | 18 Apr 2026, 12:52:40 UTC |
| Sent | 18 Apr 2026, 12:52:48 UTC |
| Report deadline | 23 Apr 2026, 12:52:48 UTC |
| Received | 21 Apr 2026, 4:57:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649732 |
| Run time | 3 hours 12 min 58 sec |
| CPU time | 3 hours 12 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 54,075.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 432.12 MB |
| Peak swap size | 6.61 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:28:51 (12632): wrapper (7.9.26016): starting
17:28:51 (12632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
17:28:52 (12632): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:28:52 (12632): 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\13\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\13\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) : {3835095} normal block at 0x0000019E82D55C70, 8 bytes long.
Data: < > 00 00 D3 82 9E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000019E848E01F0, 1080 bytes long.
Data: < > EC 0B 00 00 CD CD CD CD 94 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019E82D5F8D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:38:17 (27028): wrapper (7.9.26016): starting
22:38:17 (27028): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1448} normal block at 0x00000132303F1480, 8 bytes long.
Data: < 12 > 00 00 E5 31 32 01 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x00000132303F3050, 1080 bytes long.
Data: < T D > E0 54 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
22:38:19 (28808): wrapper (7.9.26016): starting
22:38:19 (28808): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:56:57 (28808): C:/Windows/system32/cmd.exe exited; CPU time 8310.671875
00:56:57 (28808): 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: 126847541 bytes.
Dumping objects ->
{1536} normal block at 0x00000235BC7EA090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x00000235BC7EA2C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1514} normal block at 0x00000235BC7EA100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1503} normal block at 0x00000235BC7EA250, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1492} normal block at 0x00000235BC7EA3A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1461} normal block at 0x00000235BC7DB6F0, 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) : {1448} normal block at 0x00000235BC7F0E10, 8 bytes long.
Data: < 5 > 00 00 1C BE 35 02 00 00
{298} normal block at 0x00000235BC7F0BE0, 8 bytes long.
Data: <0. 5 > 30 2E 7F BC 35 02 00 00
{289} normal block at 0x00000235BC7D5B40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x00000235BC7F1090, 16 bytes long.
Data: <8- 5 > 38 2D 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000235BC7F0D70, 16 bytes long.
Data: < - 5 > 10 2D 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000235BC7EBFC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000235BC7F0870, 16 bytes long.
Data: < , 5 > E8 2C 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000235BC7F0780, 16 bytes long.
Data: < , 5 > C0 2C 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000235BC7F0A00, 16 bytes long.
Data: < , 5 > 98 2C 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000235BC7F0730, 16 bytes long.
Data: <p, 5 > 70 2C 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000235BC7EA790, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000235BC7F0820, 16 bytes long.
Data: < Z} 5 > D8 5A 7D BC 35 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000235BC7EBB40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x00000235BC7F0960, 16 bytes long.
Data: < Z} 5 > B0 5A 7D BC 35 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000235BC7F0EB0, 16 bytes long.
Data: < Z} 5 > 88 5A 7D BC 35 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000235BC7F1130, 16 bytes long.
Data: <`Z} 5 > 60 5A 7D BC 35 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000235BC7F06E0, 16 bytes long.
Data: <8Z} 5 > 38 5A 7D BC 35 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000235BC7F0910, 16 bytes long.
Data: < Z} 5 > 10 5A 7D BC 35 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000235BC7F14A0, 16 bytes long.
Data: < Y} 5 > E8 59 7D BC 35 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000235BC7EC320, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x00000235BC7F09B0, 16 bytes long.
Data: < Y} 5 > C0 59 7D BC 35 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000235BC7D59C0, 320 bytes long.
Data: < 5 ~ 5 > B0 09 7F BC 35 02 00 00 20 C3 7E BC 35 02 00 00
{268} normal block at 0x00000235BC7F0DC0, 16 bytes long.
Data: <P, 5 > 50 2C 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000235BC7F1310, 16 bytes long.
Data: <(, 5 > 28 2C 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000235BC7EC2C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x00000235BC7F10E0, 16 bytes long.
Data: < , 5 > 00 2C 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000235BC7EBF00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x00000235BC7F0D20, 16 bytes long.
Data: <H+ 5 > 48 2B 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000235BC7F0FA0, 16 bytes long.
Data: < + 5 > 20 2B 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000235BC7F0AA0, 16 bytes long.
Data: < * 5 > F8 2A 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000235BC7F0E60, 16 bytes long.
Data: < * 5 > D0 2A 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000235BC7F0CD0, 16 bytes long.
Data: < * 5 > A8 2A 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000235BC7F1360, 16 bytes long.
Data: < * 5 > 80 2A 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000235BC7F0640, 16 bytes long.
Data: < ~ 5 > F0 A4 7E BC 35 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000235BC7EA4F0, 40 bytes long.
Data: <@ 5 } 5 > 40 06 7F BC 35 02 00 00 F0 B6 7D BC 35 02 00 00
{254} normal block at 0x00000235BC7F1400, 16 bytes long.
Data: <`* 5 > 60 2A 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000235BC7F0C80, 16 bytes long.
Data: <8* 5 > 38 2A 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000235BC7EB720, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x00000235BC7F07D0, 16 bytes long.
Data: < * 5 > 10 2A 7F BC 35 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000235BC7F2A10, 992 bytes long.
Data: < 5 ~ 5 > D0 07 7F BC 35 02 00 00 20 B7 7E BC 35 02 00 00
{86} normal block at 0x00000235BC7EBE40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000235BC7E5A00, 16 bytes long.
Data: < ~ 5 > 20 A7 7E BC 35 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000235BC7EA720, 40 bytes long.
Data: < Z~ 5 @ ~ 5 > 00 5A 7E BC 35 02 00 00 40 BE 7E BC 35 02 00 00
{63} normal block at 0x00000235BC7E5B90, 16 bytes long.
Data: < ~ > 80 EA 0F 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000235BC7E5E10, 16 bytes long.
Data: <@ ~ > 40 E9 0F 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000235BC7E6270, 16 bytes long.
Data: < W ~ > F8 57 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000235BC7E54B0, 16 bytes long.
Data: < W ~ > D8 57 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000235BC7E5870, 16 bytes long.
Data: <P ~ > 50 04 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000235BC7E5820, 16 bytes long.
Data: <0 ~ > 30 04 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000235BC7E61D0, 16 bytes long.
Data: < ~ > E0 02 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000235BC7E5B40, 16 bytes long.
Data: < ~ > 10 04 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000235BC7E5DC0, 16 bytes long.
Data: <p ~ > 70 04 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000235BC7E53C0, 16 bytes long.
Data: < ~ > 18 C0 0A 7E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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