Task 38644161
| Name | MCL1_RE_A23_A40_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND9769_0 |
| Workunit | 31589958 |
| Created | 8 May 2026, 6:24:52 UTC |
| Sent | 8 May 2026, 6:24:59 UTC |
| Report deadline | 13 May 2026, 6:24:59 UTC |
| Received | 8 May 2026, 10:35:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628466 |
| Run time | 3 hours 47 min 9 sec |
| CPU time | 2 hours 59 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 49,327.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 491.84 MB |
| Peak swap size | 6.66 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
23:49:05 (14520): wrapper (7.9.26016): starting
23:49:05 (14520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A40_0.pdb
QB_A23_A40_0.xml
QB_A23_A40.inpcrd
QB_A23_A40_input.yaml
QB_A23_A40.pdb
QB_A23_A40.prmtop
QB_A23_A40_sys.xml
run.bat
run.sh
23:49:07 (14520): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:49:07 (14520): 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\3\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\3\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
03:35:12 (14520): C:/Windows/system32/cmd.exe exited; CPU time 10748.593750
03:35:12 (14520): 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: 164762463 bytes.
Dumping objects ->
{3835635} normal block at 0x0000028A4D59F000, 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 0x0000028A4B9A5B30, 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 0x0000028A4B9A5AC0, 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 0x0000028A4B9A5A50, 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 0x0000028A4B9A59E0, 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 0x0000028A4D5EAF90, 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 0x0000028A4D5FF480, 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 0x0000028A4B99B9C0, 8 bytes long.
Data: < •KŠ > 00 00 95 4B 8A 02 00 00
{3834720} normal block at 0x0000028A4D5FF7F0, 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 0x0000028A4B99B060, 8 bytes long.
Data: < PšKŠ > A0 50 9A 4B 8A 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028A4B9A1E60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000028A4B997000, 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 0x0000028A4B9A63F0, 16 bytes long.
Data: <XtšKŠ > 58 74 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028A4B9A6670, 16 bytes long.
Data: <0tšKŠ > 30 74 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028A4B9A0770, 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 0x0000028A4B9A6B20, 16 bytes long.
Data: < tšKŠ > 08 74 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028A4B9A61C0, 16 bytes long.
Data: <àsšKŠ > E0 73 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028A4B9A62B0, 16 bytes long.
Data: <¸sšKŠ > B8 73 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028A4B9A6AD0, 16 bytes long.
Data: < sšKŠ > 90 73 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028A4B9A56D0, 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 0x0000028A4B9A69E0, 16 bytes long.
Data: <X^šKŠ > 58 5E 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028A4B9A0710, 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 0x0000028A4B9A6FD0, 16 bytes long.
Data: <0^šKŠ > 30 5E 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028A4B9A6A80, 16 bytes long.
Data: < ^šKŠ > 08 5E 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028A4B9A6620, 16 bytes long.
Data: <à]šKŠ > E0 5D 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028A4B9A66C0, 16 bytes long.
Data: <¸]šKŠ > B8 5D 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028A4B9A6580, 16 bytes long.
Data: < ]šKŠ > 90 5D 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028A4B9A63A0, 16 bytes long.
Data: <h]šKŠ > 68 5D 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028A4B9A06B0, 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 0x0000028A4B9A6440, 16 bytes long.
Data: <@]šKŠ > 40 5D 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028A4B9A5D40, 320 bytes long.
Data: <@dšKŠ ° šKŠ > 40 64 9A 4B 8A 02 00 00 B0 06 9A 4B 8A 02 00 00
{275} normal block at 0x0000028A4B9A6CB0, 16 bytes long.
Data: <psšKŠ > 70 73 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028A4B9A70C0, 16 bytes long.
Data: <HsšKŠ > 48 73 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028A4B9A1010, 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 0x0000028A4B9A67B0, 16 bytes long.
Data: < sšKŠ > 20 73 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028A4B9A0A70, 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 0x0000028A4B9A6C60, 16 bytes long.
Data: <hršKŠ > 68 72 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028A4B9A6530, 16 bytes long.
Data: <@ršKŠ > 40 72 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028A4B9A6760, 16 bytes long.
Data: < ršKŠ > 18 72 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028A4B9A64E0, 16 bytes long.
Data: <ðqšKŠ > F0 71 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028A4B9A6800, 16 bytes long.
Data: <ÈqšKŠ > C8 71 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028A4B9A68F0, 16 bytes long.
Data: < qšKŠ > A0 71 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028A4B9A6210, 16 bytes long.
Data: <`VšKŠ > 60 56 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028A4B9A5660, 40 bytes long.
Data: < bšKŠ ¯^MŠ > 10 62 9A 4B 8A 02 00 00 90 AF 5E 4D 8A 02 00 00
{261} normal block at 0x0000028A4B9A6C10, 16 bytes long.
Data: < qšKŠ > 80 71 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028A4B9A6990, 16 bytes long.
Data: <XqšKŠ > 58 71 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028A4B9A0C50, 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 0x0000028A4B9A6A30, 16 bytes long.
Data: <0qšKŠ > 30 71 9A 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028A4B9A7130, 992 bytes long.
Data: <0jšKŠ P šKŠ > 30 6A 9A 4B 8A 02 00 00 50 0C 9A 4B 8A 02 00 00
{93} normal block at 0x0000028A4B9A0890, 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 0x0000028A4B99B010, 16 bytes long.
Data: <Àÿ KŠ > C0 FF 99 4B 8A 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000028A4B99FFC0, 40 bytes long.
Data: < ° KŠ šKŠ > 10 B0 99 4B 8A 02 00 00 90 08 9A 4B 8A 02 00 00
{70} normal block at 0x0000028A4B99B290, 16 bytes long.
Data: < êùtö > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028A4B99B420, 16 bytes long.
Data: <@éùtö > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028A4B99B880, 16 bytes long.
Data: <øWötö > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028A4B99B650, 16 bytes long.
Data: <ØWötö > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028A4B99AF70, 16 bytes long.
Data: <P ötö > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028A4B99B7E0, 16 bytes long.
Data: <0 ötö > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028A4B99B4C0, 16 bytes long.
Data: <à ötö > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028A4B99B830, 16 bytes long.
Data: < ötö > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028A4B99AED0, 16 bytes long.
Data: <p ötö > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028A4B99AFC0, 16 bytes long.
Data: < Àôtö > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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