Task 38612183
| Name | p38_A23_A28_r0_3-QUICO_ATM_OpenFF_p38-5-6-RND9321_0 |
| Workunit | 31564824 |
| Created | 16 Apr 2026, 3:59:43 UTC |
| Sent | 16 Apr 2026, 3:59:52 UTC |
| Report deadline | 21 Apr 2026, 3:59:52 UTC |
| Received | 17 Apr 2026, 13:32:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649403 |
| Run time | 13 hours 29 min 55 sec |
| CPU time | 12 hours 35 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,151.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 672.44 MB |
| Peak swap size | 6.81 GB |
| Peak disk usage | 4.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:10:43 (34672): wrapper (7.9.26016): starting
12:10:43 (34672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
12:10:45 (34672): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:10:45 (34672): 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\1\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\1\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) : {3835158} normal block at 0x000001FEECCCDAE0, 8 bytes long.
Data: < > 00 00 CA EC FE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001FEEE9644B0, 1080 bytes long.
Data: < | > A4 7C 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001FEECCC0FD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:59:44 (15520): wrapper (7.9.26016): starting
00:59:44 (15520): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x000001DDD6106D30, 8 bytes long.
Data: < > 00 00 0D D6 DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001DDD6107300, 1080 bytes long.
Data: < 7 > D8 37 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
18:01:01 (38736): wrapper (7.9.26016): starting
18:01:01 (38736): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:31:14 (38736): C:/Windows/system32/cmd.exe exited; CPU time 11549.578125
21:31:14 (38736): 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: 248800636 bytes.
Dumping objects ->
{1586} normal block at 0x000001C321724C60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1575} normal block at 0x000001C321724B80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x000001C321724A30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1553} normal block at 0x000001C321724E20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x000001C321724F70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1511} normal block at 0x000001C32170BB90, 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) : {1497} normal block at 0x000001C321726380, 8 bytes long.
Data: < ! > 00 00 B8 21 C3 01 00 00
{312} normal block at 0x000001C3217261A0, 8 bytes long.
Data: <`hr! > 60 68 72 21 C3 01 00 00
{303} normal block at 0x000001C32170CE10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001C321725750, 16 bytes long.
Data: <hgr! > 68 67 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C321725980, 16 bytes long.
Data: <@gr! > 40 67 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C32171FE20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001C321726290, 16 bytes long.
Data: < gr! > 18 67 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C3217256B0, 16 bytes long.
Data: < fr! > F0 66 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C321725660, 16 bytes long.
Data: < fr! > C8 66 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C321725930, 16 bytes long.
Data: < fr! > A0 66 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C321724DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001C321725890, 16 bytes long.
Data: < q! > 88 08 71 21 C3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C32171F220, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001C321725ED0, 16 bytes long.
Data: <` q! > 60 08 71 21 C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C321726010, 16 bytes long.
Data: <8 q! > 38 08 71 21 C3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C321725520, 16 bytes long.
Data: < q! > 10 08 71 21 C3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C321725B60, 16 bytes long.
Data: < q! > E8 07 71 21 C3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C321725E30, 16 bytes long.
Data: < q! > C0 07 71 21 C3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C321726150, 16 bytes long.
Data: < q! > 98 07 71 21 C3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C32171FB20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001C321725CF0, 16 bytes long.
Data: <p q! > 70 07 71 21 C3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C321710770, 320 bytes long.
Data: < \r! q! > F0 5C 72 21 C3 01 00 00 20 FB 71 21 C3 01 00 00
{282} normal block at 0x000001C321726240, 16 bytes long.
Data: < fr! > 80 66 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C321725FC0, 16 bytes long.
Data: <Xfr! > 58 66 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C32171FC40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001C321725DE0, 16 bytes long.
Data: <0fr! > 30 66 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C32171F8E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001C321725CA0, 16 bytes long.
Data: <xer! > 78 65 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C3217257F0, 16 bytes long.
Data: <Per! > 50 65 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C3217262E0, 16 bytes long.
Data: <(er! > 28 65 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C321725E80, 16 bytes long.
Data: < er! > 00 65 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C321725480, 16 bytes long.
Data: < dr! > D8 64 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C321725610, 16 bytes long.
Data: < dr! > B0 64 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C321725BB0, 16 bytes long.
Data: < Or! > 00 4F 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C321724F00, 40 bytes long.
Data: < [r! p! > B0 5B 72 21 C3 01 00 00 90 BB 70 21 C3 01 00 00
{268} normal block at 0x000001C321725AC0, 16 bytes long.
Data: < dr! > 90 64 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C3217255C0, 16 bytes long.
Data: <hdr! > 68 64 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C32171F760, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001C321725570, 16 bytes long.
Data: <@dr! > 40 64 72 21 C3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C321726440, 992 bytes long.
Data: <pUr! ` q! > 70 55 72 21 C3 01 00 00 60 F7 71 21 C3 01 00 00
{100} normal block at 0x000001C32171FCA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001C32171D3C0, 16 bytes long.
Data: <p p! > 70 F8 70 21 C3 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001C32170F870, 40 bytes long.
Data: < q! q! > C0 D3 71 21 C3 01 00 00 A0 FC 71 21 C3 01 00 00
{77} normal block at 0x000001C32171D9B0, 16 bytes long.
Data: < k > 80 EA 6B 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C32171DC30, 16 bytes long.
Data: <@ k > 40 E9 6B 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C32171CF60, 16 bytes long.
Data: < Wh > F8 57 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C32171D190, 16 bytes long.
Data: < Wh > D8 57 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C32171D280, 16 bytes long.
Data: <P h > 50 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C32171DA00, 16 bytes long.
Data: <0 h > 30 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C32171D230, 16 bytes long.
Data: < h > E0 02 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C32171CF10, 16 bytes long.
Data: < h > 10 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C32171D640, 16 bytes long.
Data: <p h > 70 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C32171D050, 16 bytes long.
Data: < f > 18 C0 66 99 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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