Task 38641174
| Name | p38_3_A05_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND0414_1 |
| Workunit | 31587572 |
| Created | 2 May 2026, 8:44:09 UTC |
| Sent | 2 May 2026, 8:44:18 UTC |
| Report deadline | 7 May 2026, 8:44:18 UTC |
| Received | 3 May 2026, 11:49:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609939 |
| Run time | 13 hours 15 min 44 sec |
| CPU time | 11 hours 56 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,878.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 616.91 MB |
| Peak swap size | 1.49 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:50:04 (8072): wrapper (7.9.26016): starting
10:50:05 (8072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
10:50:07 (8072): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:07 (8072): 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) : {3835080} normal block at 0x0000028F9C9D48E0, 8 bytes long.
Data: < D > 00 00 44 9E 8F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833938} normal block at 0x0000028F9CABEB70, 1080 bytes long.
Data: <\ > 5C 0E 00 00 CD CD CD CD 80 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x0000028F9C9DDA40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:05:50 (6844): wrapper (7.9.26016): starting
07:05:50 (6844): 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
13:48:30 (6844): C:/Windows/system32/cmd.exe exited; CPU time 21776.484375
13:48:30 (6844): 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: 236050848 bytes.
Dumping objects ->
{1523} normal block at 0x000002E840D3BA50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x000002E840D3B9E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x000002E840D3B820, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1490} normal block at 0x000002E840D3B970, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1479} normal block at 0x000002E840D3BBA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1448} normal block at 0x000002E840D25A50, 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) : {1435} normal block at 0x000002E840D3F0E0, 8 bytes long.
Data: < @ > 00 00 C9 40 E8 02 00 00
{294} normal block at 0x000002E840D3EF50, 8 bytes long.
Data: < @ > D0 08 D4 40 E8 02 00 00
{285} normal block at 0x000002E840D24AD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{284} normal block at 0x000002E840D3E9B0, 16 bytes long.
Data: <x @ > 78 FB D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002E840D3E910, 16 bytes long.
Data: <P @ > 50 FB D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002E840D3A970, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{281} normal block at 0x000002E840D3EEB0, 16 bytes long.
Data: <( @ > 28 FB D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002E840D3F3B0, 16 bytes long.
Data: < @ > 00 FB D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002E840D3E8C0, 16 bytes long.
Data: < @ > D8 FA D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002E840D3EAA0, 16 bytes long.
Data: < @ > B0 FA D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002E840D3B7B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{276} normal block at 0x000002E840D3E960, 16 bytes long.
Data: <hJ @ > 68 4A D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002E840D39D10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{274} normal block at 0x000002E840D3EE60, 16 bytes long.
Data: <@J @ > 40 4A D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002E840D3F1D0, 16 bytes long.
Data: < J @ > 18 4A D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002E840D3F130, 16 bytes long.
Data: < I @ > F0 49 D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002E840D3EC30, 16 bytes long.
Data: < I @ > C8 49 D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002E840D3F090, 16 bytes long.
Data: < I @ > A0 49 D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002E840D3F540, 16 bytes long.
Data: <xI @ > 78 49 D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002E840D3A070, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{266} normal block at 0x000002E840D3EC80, 16 bytes long.
Data: <PI @ > 50 49 D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E840D24950, 320 bytes long.
Data: < @ p @ > 80 EC D3 40 E8 02 00 00 70 A0 D3 40 E8 02 00 00
{264} normal block at 0x000002E840D3F040, 16 bytes long.
Data: < @ > 90 FA D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002E840D3EBE0, 16 bytes long.
Data: <h @ > 68 FA D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002E840D39E30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{261} normal block at 0x000002E840D3F4F0, 16 bytes long.
Data: <@ @ > 40 FA D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002E840D3A910, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{259} normal block at 0x000002E840D3EF00, 16 bytes long.
Data: < @ > 88 F9 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002E840D3F590, 16 bytes long.
Data: <` @ > 60 F9 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002E840D3E7D0, 16 bytes long.
Data: <8 @ > 38 F9 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002E840D3EA50, 16 bytes long.
Data: < @ > 10 F9 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002E840D3EFF0, 16 bytes long.
Data: < @ > E8 F8 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002E840D3F4A0, 16 bytes long.
Data: < @ > C0 F8 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002E840D3F360, 16 bytes long.
Data: <0 @ > 30 BB D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002E840D3BB30, 40 bytes long.
Data: <` @ PZ @ > 60 F3 D3 40 E8 02 00 00 50 5A D2 40 E8 02 00 00
{250} normal block at 0x000002E840D3E820, 16 bytes long.
Data: < @ > A0 F8 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000002E840D3EB90, 16 bytes long.
Data: <x @ > 78 F8 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000002E840D39E90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{247} normal block at 0x000002E840D3EFA0, 16 bytes long.
Data: <P @ > 50 F8 D3 40 E8 02 00 00 00 00 00 00 00 00 00 00
{246} normal block at 0x000002E840D3F850, 992 bytes long.
Data: < @ @ > A0 EF D3 40 E8 02 00 00 90 9E D3 40 E8 02 00 00
{82} normal block at 0x000002E840D3A010, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{81} normal block at 0x000002E840D347F0, 16 bytes long.
Data: < ) @ > F0 29 D2 40 E8 02 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000002E840D229F0, 40 bytes long.
Data: < G @ @ > F0 47 D3 40 E8 02 00 00 10 A0 D3 40 E8 02 00 00
{59} normal block at 0x000002E840D341B0, 16 bytes long.
Data: < & > 80 EA 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002E840D34610, 16 bytes long.
Data: <@ & > 40 E9 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002E840D34110, 16 bytes long.
Data: < W# > F8 57 23 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002E840D34930, 16 bytes long.
Data: < W# > D8 57 23 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002E840D33B70, 16 bytes long.
Data: <P # > 50 04 23 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002E840D33E90, 16 bytes long.
Data: <0 # > 30 04 23 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002E840D34480, 16 bytes long.
Data: < # > E0 02 23 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000002E840D34430, 16 bytes long.
Data: < # > 10 04 23 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x000002E840D34A70, 16 bytes long.
Data: <p # > 70 04 23 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{50} normal block at 0x000002E840D33DF0, 16 bytes long.
Data: < ! > 18 C0 21 DD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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