Task 38610750
| Name | p38_A26_A08_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND1148_0 |
| Workunit | 31563592 |
| Created | 15 Apr 2026, 12:41:21 UTC |
| Sent | 15 Apr 2026, 12:41:29 UTC |
| Report deadline | 20 Apr 2026, 12:41:29 UTC |
| Received | 16 Apr 2026, 3:24:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649791 |
| Run time | 8 hours 12 min 27 sec |
| CPU time | 8 hours 12 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,949.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.60 MB |
| Peak swap size | 25.09 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:44:01 (20308): wrapper (7.9.26016): starting
20:44:01 (20308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
20:44:02 (20308): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:44:02 (20308): 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\29\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\29\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.
23:27:46 (12912): wrapper (7.9.26016): starting
23:27:46 (12912): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\29\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
05:24:16 (12912): C:/Windows/system32/cmd.exe exited; CPU time 22646.468750
05:24:16 (12912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 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: 315636717 bytes.
Dumping objects ->
{1576} normal block at 0x000001F6E1E2DEA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x000001F6E1E2DDC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x000001F6E1E2DB90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1543} normal block at 0x000001F6E1E2DB20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x000001F6E1E2E220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1501} normal block at 0x000001F6E1E17AA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x000001F6E1E1DAE0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1487} normal block at 0x000001F6E1E34DF0, 8 bytes long.
Data: < > 00 00 94 E3 F6 01 00 00
{885} normal block at 0x000001F6E1E34600, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x000001F6E1E34B20, 8 bytes long.
Data: < b > 10 62 E3 E1 F6 01 00 00
{291} normal block at 0x000001F6E1E30EF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001F6E1E35110, 16 bytes long.
Data: < a > 18 61 E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F6E1E350C0, 16 bytes long.
Data: < ` > F0 60 E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F6E1E2FC10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001F6E1E35200, 16 bytes long.
Data: < ` > C8 60 E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F6E1E35020, 16 bytes long.
Data: < ` > A0 60 E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F6E1E34A80, 16 bytes long.
Data: <x` > 78 60 E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F6E1E35520, 16 bytes long.
Data: <P` > 50 60 E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F6E1E2DC70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001F6E1E35160, 16 bytes long.
Data: <X > 58 ED E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F6E1E2F3D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001F6E1E34A30, 16 bytes long.
Data: <0 > 30 ED E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F6E1E351B0, 16 bytes long.
Data: < > 08 ED E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F6E1E35610, 16 bytes long.
Data: < > E0 EC E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F6E1E354D0, 16 bytes long.
Data: < > B8 EC E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F6E1E352F0, 16 bytes long.
Data: < > 90 EC E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F6E1E34F80, 16 bytes long.
Data: <h > 68 EC E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F6E1E2F730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001F6E1E355C0, 16 bytes long.
Data: <@ > 40 EC E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F6E1E2EC40, 320 bytes long.
Data: < U 0 > C0 55 E3 E1 F6 01 00 00 30 F7 E2 E1 F6 01 00 00
{270} normal block at 0x000001F6E1E357F0, 16 bytes long.
Data: <0` > 30 60 E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F6E1E34F30, 16 bytes long.
Data: < ` > 08 60 E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F6E1E2F2B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001F6E1E35480, 16 bytes long.
Data: < _ > E0 5F E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F6E1E2FBB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001F6E1E357A0, 16 bytes long.
Data: <(_ > 28 5F E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F6E1E35840, 16 bytes long.
Data: < _ > 00 5F E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F6E1E352A0, 16 bytes long.
Data: < ^ > D8 5E E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F6E1E35980, 16 bytes long.
Data: < ^ > B0 5E E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F6E1E35570, 16 bytes long.
Data: < ^ > 88 5E E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F6E1E34AD0, 16 bytes long.
Data: <`^ > 60 5E E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F6E1E35250, 16 bytes long.
Data: < > F0 DF E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F6E1E2DFF0, 40 bytes long.
Data: <PR z > 50 52 E3 E1 F6 01 00 00 A0 7A E1 E1 F6 01 00 00
{256} normal block at 0x000001F6E1E35070, 16 bytes long.
Data: <@^ > 40 5E E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F6E1E34FD0, 16 bytes long.
Data: < ^ > 18 5E E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F6E1E2F670, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001F6E1E35930, 16 bytes long.
Data: < ] > F0 5D E3 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F6E1E35DF0, 992 bytes long.
Data: <0Y p > 30 59 E3 E1 F6 01 00 00 70 F6 E2 E1 F6 01 00 00
{88} normal block at 0x000001F6E1E2F9D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001F6E1E2A3B0, 16 bytes long.
Data: < > B0 E1 E2 E1 F6 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001F6E1E2E1B0, 40 bytes long.
Data: < > B0 A3 E2 E1 F6 01 00 00 D0 F9 E2 E1 F6 01 00 00
{65} normal block at 0x000001F6E1E2A5E0, 16 bytes long.
Data: < } > 80 EA 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F6E1E29B90, 16 bytes long.
Data: <@ } > 40 E9 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F6E1E2A130, 16 bytes long.
Data: < Wz > F8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F6E1E2A450, 16 bytes long.
Data: < Wz > D8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F6E1E29BE0, 16 bytes long.
Data: <P z > 50 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F6E1E29D20, 16 bytes long.
Data: <0 z > 30 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F6E1E2A180, 16 bytes long.
Data: < z > E0 02 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F6E1E29F00, 16 bytes long.
Data: < z > 10 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F6E1E29DC0, 16 bytes long.
Data: <p z > 70 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F6E1E2A090, 16 bytes long.
Data: < x > 18 C0 78 88 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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