Task 38616380
| Name | p38_2_A30_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND1065_2 |
| Workunit | 31567952 |
| Created | 17 Apr 2026, 20:08:01 UTC |
| Sent | 17 Apr 2026, 20:10:09 UTC |
| Report deadline | 22 Apr 2026, 20:10:09 UTC |
| Received | 18 Apr 2026, 3:21:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 605313 |
| Run time | 3 hours 1 min 41 sec |
| CPU time | 3 hours 1 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,251.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 686.14 MB |
| Peak swap size | 9.75 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:39:44 (4044): wrapper (7.9.26016): starting
15:39:44 (4044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
15:39:45 (4044): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:39:45 (4044): 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) : {3835131} normal block at 0x0000027E3AE3A190, 8 bytes long.
Data: < :~ > 00 00 DE 3A 7E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000027E3CBD42C0, 1080 bytes long.
Data: < D > D4 1C 00 00 CD CD CD CD 44 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000027E3AE316B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:26:50 (32888): wrapper (7.9.26016): starting
19:26:50 (32888): 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
22:25:53 (32888): C:/Windows/system32/cmd.exe exited; CPU time 10901.484375
22:25:53 (32888): 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: 201486894 bytes.
Dumping objects ->
{1558} normal block at 0x0000013DBE1B2BA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x0000013DBE1B2F90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1536} normal block at 0x0000013DBE1B2F20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1525} normal block at 0x0000013DBE1B2EB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1514} normal block at 0x0000013DBE1B2AC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1483} normal block at 0x0000013DBE19FC40, 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) : {1470} normal block at 0x0000013DBE1B6C30, 8 bytes long.
Data: < = > 00 00 16 BE 3D 01 00 00
{312} normal block at 0x0000013DBE1B69B0, 8 bytes long.
Data: < { = > 10 7B 1B BE 3D 01 00 00
{303} normal block at 0x0000013DBE1A22B0, 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 0x0000013DBE1B6960, 16 bytes long.
Data: < z = > 18 7A 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000013DBE1B6910, 16 bytes long.
Data: < y = > F0 79 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000013DBE1B0CD0, 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 0x0000013DBE1B6D20, 16 bytes long.
Data: < y = > C8 79 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000013DBE1B7130, 16 bytes long.
Data: < y = > A0 79 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000013DBE1B6BE0, 16 bytes long.
Data: <xy = > 78 79 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000013DBE1B6E10, 16 bytes long.
Data: <Py = > 50 79 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000013DBE1B31C0, 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 0x0000013DBE1B6AF0, 16 bytes long.
Data: < = > B8 07 1A BE 3D 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013DBE1B0850, 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 0x0000013DBE1B6B90, 16 bytes long.
Data: < = > 90 07 1A BE 3D 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013DBE1B75E0, 16 bytes long.
Data: <h = > 68 07 1A BE 3D 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013DBE1B6B40, 16 bytes long.
Data: <@ = > 40 07 1A BE 3D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013DBE1B6FA0, 16 bytes long.
Data: < = > 18 07 1A BE 3D 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013DBE1B68C0, 16 bytes long.
Data: < = > F0 06 1A BE 3D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013DBE1B70E0, 16 bytes long.
Data: < = > C8 06 1A BE 3D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013DBE1B0550, 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 0x0000013DBE1B7680, 16 bytes long.
Data: < = > A0 06 1A BE 3D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013DBE1A06A0, 320 bytes long.
Data: < v = P = > 80 76 1B BE 3D 01 00 00 50 05 1B BE 3D 01 00 00
{282} normal block at 0x0000013DBE1B6FF0, 16 bytes long.
Data: <0y = > 30 79 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013DBE1B74F0, 16 bytes long.
Data: < y = > 08 79 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013DBE1B0790, 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 0x0000013DBE1B74A0, 16 bytes long.
Data: < x = > E0 78 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013DBE1B0E50, 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 0x0000013DBE1B6AA0, 16 bytes long.
Data: <(x = > 28 78 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013DBE1B6820, 16 bytes long.
Data: < x = > 00 78 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013DBE1B71D0, 16 bytes long.
Data: < w = > D8 77 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013DBE1B6F50, 16 bytes long.
Data: < w = > B0 77 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013DBE1B6CD0, 16 bytes long.
Data: < w = > 88 77 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013DBE1B6730, 16 bytes long.
Data: <`w = > 60 77 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013DBE1B7090, 16 bytes long.
Data: <0+ = > 30 2B 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013DBE1B2B30, 40 bytes long.
Data: < p = @ = > 90 70 1B BE 3D 01 00 00 40 FC 19 BE 3D 01 00 00
{268} normal block at 0x0000013DBE1B6870, 16 bytes long.
Data: <@w = > 40 77 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013DBE1B6C80, 16 bytes long.
Data: < w = > 18 77 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013DBE1B0EB0, 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 0x0000013DBE1B7360, 16 bytes long.
Data: < v = > F0 76 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013DBE1B76F0, 992 bytes long.
Data: <`s = = > 60 73 1B BE 3D 01 00 00 B0 0E 1B BE 3D 01 00 00
{100} normal block at 0x0000013DBE1B07F0, 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 0x0000013DBE1AA280, 16 bytes long.
Data: < 0 = > E0 30 1B BE 3D 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000013DBE1B30E0, 40 bytes long.
Data: < = = > 80 A2 1A BE 3D 01 00 00 F0 07 1B BE 3D 01 00 00
{77} normal block at 0x0000013DBE1AA730, 16 bytes long.
Data: < }F > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000013DBE1AA050, 16 bytes long.
Data: <@ }F > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000013DBE1AA2D0, 16 bytes long.
Data: < WzF > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000013DBE1A9E20, 16 bytes long.
Data: < WzF > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000013DBE1AA0F0, 16 bytes long.
Data: <P zF > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000013DBE1A9D80, 16 bytes long.
Data: <0 zF > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000013DBE1AAC30, 16 bytes long.
Data: < zF > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000013DBE1A9DD0, 16 bytes long.
Data: < zF > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000013DBE1AA460, 16 bytes long.
Data: <p zF > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013DBE1AAAA0, 16 bytes long.
Data: < xF > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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