Task 38611422
| Name | MCL1_A30_A15_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND1131_1 |
| Workunit | 31564080 |
| Created | 15 Apr 2026, 19:20:51 UTC |
| Sent | 15 Apr 2026, 19:20:54 UTC |
| Report deadline | 20 Apr 2026, 19:20:54 UTC |
| Received | 16 Apr 2026, 2:55:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628466 |
| Run time | 4 hours 1 min 9 sec |
| CPU time | 3 hours 10 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 49,327.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 482.74 MB |
| Peak swap size | 6.64 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:54:36 (1728): wrapper (7.9.26016): starting
15:54:36 (1728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
15:54:38 (1728): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:54:38 (1728): 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.
tar: run.log: file changed as we read it
19:54:45 (1728): C:/Windows/system32/cmd.exe exited; CPU time 11421.656250
19:54:45 (1728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 171348543 bytes.
Dumping objects ->
{3835635} normal block at 0x000001B175C248B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835624} normal block at 0x000001B173EE5EE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835613} normal block at 0x000001B173EE5CB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835602} normal block at 0x000001B173EE5E70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835591} normal block at 0x000001B173EE5C40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835560} normal block at 0x000001B175BCAD10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000001B175BDF320, 102 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) : {3835546} normal block at 0x000001B173EDEE40, 8 bytes long.
Data: < •u± > 00 00 95 75 B1 01 00 00
{3834720} normal block at 0x000001B175BDFC10, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001B173EDE1C0, 8 bytes long.
Data: <0SÅu± > 30 53 C5 75 B1 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B173ED1290, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B173ED2500, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001B173EE6F20, 16 bytes long.
Data: <Èvîs± > C8 76 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B173EE6C00, 16 bytes long.
Data: < vîs± > A0 76 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B173EE19B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001B173EE6980, 16 bytes long.
Data: <xvîs± > 78 76 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B173EE66B0, 16 bytes long.
Data: <Pvîs± > 50 76 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B173EE6FC0, 16 bytes long.
Data: <(vîs± > 28 76 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B173EE6DE0, 16 bytes long.
Data: < vîs± > 00 76 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B173EE5F50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001B173EE71F0, 16 bytes long.
Data: <xòìs± > 78 F2 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B173EE1830, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001B173EE6B10, 16 bytes long.
Data: <Pòìs± > 50 F2 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B173EE7290, 16 bytes long.
Data: <(òìs± > 28 F2 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B173EE6E30, 16 bytes long.
Data: < òìs± > 00 F2 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B173EE6660, 16 bytes long.
Data: <Øñìs± > D8 F1 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B173EE6610, 16 bytes long.
Data: <°ñìs± > B0 F1 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B173EE6BB0, 16 bytes long.
Data: < ñìs± > 88 F1 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B173EE25B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001B173EE65C0, 16 bytes long.
Data: <`ñìs± > 60 F1 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B173ECF160, 320 bytes long.
Data: <Àeîs± °%îs± > C0 65 EE 73 B1 01 00 00 B0 25 EE 73 B1 01 00 00
{275} normal block at 0x000001B173EE6570, 16 bytes long.
Data: <àuîs± > E0 75 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B173EE6D90, 16 bytes long.
Data: <¸uîs± > B8 75 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B173EE1E90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001B173EE6520, 16 bytes long.
Data: < uîs± > 90 75 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B173EE1E30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001B173EE7330, 16 bytes long.
Data: <Øtîs± > D8 74 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B173EE6930, 16 bytes long.
Data: <°tîs± > B0 74 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B173EE6E80, 16 bytes long.
Data: < tîs± > 88 74 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B173EE71A0, 16 bytes long.
Data: <`tîs± > 60 74 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B173EE67F0, 16 bytes long.
Data: <8tîs± > 38 74 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B173EE6A70, 16 bytes long.
Data: < tîs± > 10 74 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B173EE6430, 16 bytes long.
Data: <À_îs± > C0 5F EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B173EE5FC0, 40 bytes long.
Data: <0dîs± ­¼u± > 30 64 EE 73 B1 01 00 00 10 AD BC 75 B1 01 00 00
{261} normal block at 0x000001B173EE6D40, 16 bytes long.
Data: <ðsîs± > F0 73 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B173EE7240, 16 bytes long.
Data: <Èsîs± > C8 73 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B173EE2730, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001B173EE6CF0, 16 bytes long.
Data: < sîs± > A0 73 EE 73 B1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B173EE73A0, 992 bytes long.
Data: <ðlîs± 0'îs± > F0 6C EE 73 B1 01 00 00 30 27 EE 73 B1 01 00 00
{93} normal block at 0x000001B173EE1A10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001B173EDE710, 16 bytes long.
Data: < äìs± > A0 E4 EC 73 B1 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001B173ECE4A0, 40 bytes long.
Data: < çís± îs± > 10 E7 ED 73 B1 01 00 00 10 1A EE 73 B1 01 00 00
{70} normal block at 0x000001B173EDE120, 16 bytes long.
Data: < êhfö > 80 EA 68 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B173EDE080, 16 bytes long.
Data: <@éhfö > 40 E9 68 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B173EDECB0, 16 bytes long.
Data: <øWefö > F8 57 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B173EDE0D0, 16 bytes long.
Data: <ØWefö > D8 57 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B173EDE580, 16 bytes long.
Data: <P efö > 50 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B173EDE8F0, 16 bytes long.
Data: <0 efö > 30 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B173EDE9E0, 16 bytes long.
Data: <à efö > E0 02 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B173EDEC60, 16 bytes long.
Data: < efö > 10 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B173EDE990, 16 bytes long.
Data: <p efö > 70 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B173EDE530, 16 bytes long.
Data: < Àcfö > 18 C0 63 66 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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