Task 38615687
| Name | p38_2_A31_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND4572_0 |
| Workunit | 31567983 |
| Created | 17 Apr 2026, 16:54:25 UTC |
| Sent | 17 Apr 2026, 17:32:25 UTC |
| Report deadline | 22 Apr 2026, 17:32:25 UTC |
| Received | 17 Apr 2026, 23:44:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630189 |
| Run time | 2 hours 53 min 5 sec |
| CPU time | 2 hours 24 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 106,066.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.85 MB |
| Peak swap size | 13.26 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:52:23 (83188): wrapper (7.9.26016): starting
14:52:23 (83188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
14:52:24 (83188): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:52:24 (83188): 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.
tar: run.log: file changed as we read it
17:44:12 (83188): C:/Windows/system32/cmd.exe exited; CPU time 8645.828125
17:44:12 (83188): 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: 339576703 bytes.
Dumping objects ->
{3835309} normal block at 0x000001B3C1014CA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001B3C1014BC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001B3C1014530, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835276} normal block at 0x000001B3BF1858B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000001B3BF1856F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835234} normal block at 0x000001B3C0F869C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001B3BF1EB2C0, 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) : {3835220} normal block at 0x000001B3BF17E730, 8 bytes long.
Data: < ¿³ > 00 00 13 BF B3 01 00 00
{3834594} normal block at 0x000001B3BF1EA760, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833979} normal block at 0x000001B3BF17E910, 8 bytes long.
Data: <pá ¿³ > 70 E1 16 BF B3 01 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000001B3BF170F80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001B3BF172680, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{305} normal block at 0x000001B3BF186C50, 16 bytes long.
Data: <Èv ¿³ > C8 76 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001B3BF186ED0, 16 bytes long.
Data: < v ¿³ > A0 76 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001B3BF180680, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{302} normal block at 0x000001B3BF186A70, 16 bytes long.
Data: <xv ¿³ > 78 76 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001B3BF186890, 16 bytes long.
Data: <Pv ¿³ > 50 76 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001B3BF186E30, 16 bytes long.
Data: <(v ¿³ > 28 76 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B3BF186AC0, 16 bytes long.
Data: < v ¿³ > 00 76 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B3BF185A70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{297} normal block at 0x000001B3BF186480, 16 bytes long.
Data: <¸ ¿³ > B8 07 17 BF B3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B3BF180C20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{295} normal block at 0x000001B3BF186840, 16 bytes long.
Data: < ¿³ > 90 07 17 BF B3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B3BF186A20, 16 bytes long.
Data: <h ¿³ > 68 07 17 BF B3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B3BF187330, 16 bytes long.
Data: <@ ¿³ > 40 07 17 BF B3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B3BF187290, 16 bytes long.
Data: < ¿³ > 18 07 17 BF B3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B3BF186430, 16 bytes long.
Data: <ð ¿³ > F0 06 17 BF B3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B3BF186520, 16 bytes long.
Data: <È ¿³ > C8 06 17 BF B3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B3BF180020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x000001B3BF186E80, 16 bytes long.
Data: <  ¿³ > A0 06 17 BF B3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B3BF1706A0, 320 bytes long.
Data: < n ¿³ ¿³ > 80 6E 18 BF B3 01 00 00 20 00 18 BF B3 01 00 00
{285} normal block at 0x000001B3BF1870B0, 16 bytes long.
Data: <àu ¿³ > E0 75 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B3BF186700, 16 bytes long.
Data: <¸u ¿³ > B8 75 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B3BF180800, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{282} normal block at 0x000001B3BF1872E0, 16 bytes long.
Data: < u ¿³ > 90 75 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B3BF180200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{280} normal block at 0x000001B3BF1867F0, 16 bytes long.
Data: <Øt ¿³ > D8 74 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B3BF186FC0, 16 bytes long.
Data: <°t ¿³ > B0 74 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B3BF186B60, 16 bytes long.
Data: < t ¿³ > 88 74 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B3BF1863E0, 16 bytes long.
Data: <`t ¿³ > 60 74 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B3BF186CF0, 16 bytes long.
Data: <8t ¿³ > 38 74 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B3BF186980, 16 bytes long.
Data: < t ¿³ > 10 74 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B3BF187240, 16 bytes long.
Data: < Y ¿³ > 90 59 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B3BF185990, 40 bytes long.
Data: <@r ¿³ ÀiøÀ³ > 40 72 18 BF B3 01 00 00 C0 69 F8 C0 B3 01 00 00
{271} normal block at 0x000001B3BF1865C0, 16 bytes long.
Data: <ðs ¿³ > F0 73 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B3BF186F70, 16 bytes long.
Data: <Ès ¿³ > C8 73 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B3BF17FFC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{268} normal block at 0x000001B3BF1867A0, 16 bytes long.
Data: < s ¿³ > A0 73 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B3BF1873A0, 992 bytes long.
Data: < g ¿³ Àÿ ¿³ > A0 67 18 BF B3 01 00 00 C0 FF 17 BF B3 01 00 00
{103} normal block at 0x000001B3BF180980, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x000001B3BF17E410, 16 bytes long.
Data: < U ¿³ > A0 55 18 BF B3 01 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001B3BF1855A0, 40 bytes long.
Data: < ä ¿³ ¿³ > 10 E4 17 BF B3 01 00 00 80 09 18 BF B3 01 00 00
{80} normal block at 0x000001B3BF17DBF0, 16 bytes long.
Data: < ê éö > 80 EA 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001B3BF17DD80, 16 bytes long.
Data: <@é éö > 40 E9 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001B3BF17DBA0, 16 bytes long.
Data: <øW éö > F8 57 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001B3BF17E5F0, 16 bytes long.
Data: <ØW éö > D8 57 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001B3BF17E870, 16 bytes long.
Data: <P éö > 50 04 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001B3BF17DE70, 16 bytes long.
Data: <0 éö > 30 04 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001B3BF17E3C0, 16 bytes long.
Data: <à éö > E0 02 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B3BF17EA50, 16 bytes long.
Data: < éö > 10 04 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B3BF17EAA0, 16 bytes long.
Data: <p éö > 70 04 0C E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B3BF17DF10, 16 bytes long.
Data: < À éö > 18 C0 0A E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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