Task 38607345
| Name | MCL1_A25_A18_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND2927_3 |
| Workunit | 31560384 |
| Created | 14 Apr 2026, 9:24:55 UTC |
| Sent | 14 Apr 2026, 9:25:27 UTC |
| Report deadline | 19 Apr 2026, 9:25:27 UTC |
| Received | 14 Apr 2026, 13:17:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644455 |
| Run time | 3 hours 47 min 42 sec |
| CPU time | 3 hours 25 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.82 MB |
| Peak swap size | 5.01 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:27:21 (32696): wrapper (7.9.26016): starting
05:27:21 (32696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18_0.pdb
QB_A25_A18_0.xml
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
05:27:23 (32696): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:27:23 (32696): 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
09:16:51 (32696): C:/Windows/system32/cmd.exe exited; CPU time 12330.906250
09:16:51 (32696): 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: 205142325 bytes.
Dumping objects ->
{3835507} normal block at 0x000001B7F20F5550, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835496} normal block at 0x000001B7F20F5A20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835485} normal block at 0x000001B7F20F5470, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835474} normal block at 0x000001B7F20F5080, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835463} normal block at 0x000001B7EEA079E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835432} normal block at 0x000001B7F206B5F0, 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) : {3835419} normal block at 0x000001B7EEA0EE30, 8 bytes long.
Data: < ï· > 00 00 08 EF B7 01 00 00
{3833955} normal block at 0x000001B7EEA0EB60, 8 bytes long.
Data: <PÖžî· > 50 D6 9E EE B7 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B7EE9F1030, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B7EE9F2110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001B7EEA0ED40, 16 bytes long.
Data: <xé î· > 78 E9 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B7EEA0F100, 16 bytes long.
Data: <Pé î· > 50 E9 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B7EEA08D20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001B7EEA0F330, 16 bytes long.
Data: <(é î· > 28 E9 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B7EEA0EDE0, 16 bytes long.
Data: < é î· > 00 E9 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B7EEA0F3D0, 16 bytes long.
Data: <Øè î· > D8 E8 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B7EEA0F1A0, 16 bytes long.
Data: <°è î· > B0 E8 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B7EEA073C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001B7EEA0EC50, 16 bytes long.
Data: <¸à î· > B8 E0 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B7EEA08F00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001B7EEA0AC90, 16 bytes long.
Data: < à î· > 90 E0 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B7EEA0AC40, 16 bytes long.
Data: <hà î· > 68 E0 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B7EEA0AA10, 16 bytes long.
Data: <@à î· > 40 E0 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B7EEA0A970, 16 bytes long.
Data: < à î· > 18 E0 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B7EEA0ABA0, 16 bytes long.
Data: <ðß î· > F0 DF A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B7EEA0A6F0, 16 bytes long.
Data: <Èß î· > C8 DF A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B7EEA085A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001B7EEA0A650, 16 bytes long.
Data: < ß î· > A0 DF A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B7EEA0DFA0, 320 bytes long.
Data: <P¦ î·  … î· > 50 A6 A0 EE B7 01 00 00 A0 85 A0 EE B7 01 00 00
{273} normal block at 0x000001B7EEA0B2D0, 16 bytes long.
Data: < è î· > 90 E8 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B7EEA0B050, 16 bytes long.
Data: <hè î· > 68 E8 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B7EEA08D80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001B7EEA0B320, 16 bytes long.
Data: <@è î· > 40 E8 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B7EEA08540, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001B7EEA0AF60, 16 bytes long.
Data: < ç î· > 88 E7 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B7EEA0AF10, 16 bytes long.
Data: <`ç î· > 60 E7 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B7EEA0A920, 16 bytes long.
Data: <8ç î· > 38 E7 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B7EEA0A790, 16 bytes long.
Data: < ç î· > 10 E7 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B7EEA0A6A0, 16 bytes long.
Data: <èæ î· > E8 E6 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B7EEA0AE20, 16 bytes long.
Data: <Àæ î· > C0 E6 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B7EEA0A560, 16 bytes long.
Data: <`v î· > 60 76 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B7EEA07660, 40 bytes long.
Data: <`¥ î· ðµ ò· > 60 A5 A0 EE B7 01 00 00 F0 B5 06 F2 B7 01 00 00
{259} normal block at 0x000001B7EEA0A4C0, 16 bytes long.
Data: < æ î· > A0 E6 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B7EEA0B0A0, 16 bytes long.
Data: <xæ î· > 78 E6 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B7EEA084E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001B7EEA0AD80, 16 bytes long.
Data: <Pæ î· > 50 E6 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B7EEA0E650, 992 bytes long.
Data: < ­ î· à„ î· > 80 AD A0 EE B7 01 00 00 E0 84 A0 EE B7 01 00 00
{91} normal block at 0x000001B7EEA08F60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001B7EEA0AFB0, 16 bytes long.
Data: < u î· > 80 75 A0 EE B7 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B7EEA07580, 40 bytes long.
Data: <°¯ î· `  î· > B0 AF A0 EE B7 01 00 00 60 8F A0 EE B7 01 00 00
{68} normal block at 0x000001B7EEA0B370, 16 bytes long.
Data: < ê`y÷ > 80 EA 60 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B7EEA0B3C0, 16 bytes long.
Data: <@é`y÷ > 40 E9 60 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B7EEA0A830, 16 bytes long.
Data: <øW]y÷ > F8 57 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B7EEA0A880, 16 bytes long.
Data: <ØW]y÷ > D8 57 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B7EEA0B140, 16 bytes long.
Data: <P ]y÷ > 50 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B7EEA0ADD0, 16 bytes long.
Data: <0 ]y÷ > 30 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B7EEA0ACE0, 16 bytes long.
Data: <à ]y÷ > E0 02 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B7EEA0AB50, 16 bytes long.
Data: < ]y÷ > 10 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B7EEA0A600, 16 bytes long.
Data: <p ]y÷ > 70 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B7EEA0A7E0, 16 bytes long.
Data: < À[y÷ > 18 C0 5B 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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