Task 38611613
| Name | MCL1_A41_A16_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND5317_0 |
| Workunit | 31564326 |
| Created | 15 Apr 2026, 21:29:28 UTC |
| Sent | 15 Apr 2026, 21:29:35 UTC |
| Report deadline | 20 Apr 2026, 21:29:35 UTC |
| Received | 16 Apr 2026, 12:56:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651921 |
| Run time | 3 hours 21 min 59 sec |
| CPU time | 3 hours 21 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,189.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 529.59 MB |
| Peak swap size | 12.69 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:34:25 (32644): wrapper (7.9.26016): starting
11:34:25 (32644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
11:34:27 (32644): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:34:27 (32644): 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:\Boinc\005\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:\Boinc\005\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
14:55:49 (32644): C:/Windows/system32/cmd.exe exited; CPU time 12060.421875
14:55:49 (32644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 382037087 bytes.
Dumping objects ->
{3835538} normal block at 0x000001C29F964650, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835527} normal block at 0x000001C2A16A1700, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835516} normal block at 0x000001C2A16A14C0, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835505} normal block at 0x000001C2A16A0980, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835494} normal block at 0x000001C2A16A1160, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835463} normal block at 0x000001C29F9646C0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835452} normal block at 0x000001C29F9BBD00, 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) : {3835449} normal block at 0x000001C29F95D660, 8 bytes long.
Data: < ן > 00 00 D7 9F C2 01 00 00
{3834673} normal block at 0x000001C29F9BA980, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001C29F95D110, 8 bytes long.
Data: <°Tk¡Â > B0 54 6B A1 C2 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C29F950BD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C29F951920, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001C29F965A40, 16 bytes long.
Data: <hd–ŸÂ > 68 64 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C29F9660D0, 16 bytes long.
Data: <@d–ŸÂ > 40 64 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C29F961050, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001C29F9653B0, 16 bytes long.
Data: < d–ŸÂ > 18 64 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C29F965270, 16 bytes long.
Data: <ðc–ŸÂ > F0 63 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C29F965F90, 16 bytes long.
Data: <Èc–ŸÂ > C8 63 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C29F9659A0, 16 bytes long.
Data: < c–ŸÂ > A0 63 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C29F964960, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001C29F965590, 16 bytes long.
Data: < 딟 > 18 EB 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C29F9606F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001C29F965540, 16 bytes long.
Data: <ðꔟ > F0 EA 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C29F9654F0, 16 bytes long.
Data: <Èꔟ > C8 EA 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C29F965950, 16 bytes long.
Data: < ê”ŸÂ > A0 EA 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C29F965EF0, 16 bytes long.
Data: <xꔟ > 78 EA 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C29F965E00, 16 bytes long.
Data: <Pꔟ > 50 EA 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C29F965EA0, 16 bytes long.
Data: <(ꔟ > 28 EA 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C29F960F30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001C29F965900, 16 bytes long.
Data: < ꔟ > 00 EA 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C29F94EA00, 320 bytes long.
Data: < Y–ŸÂ 0 –ŸÂ > 00 59 96 9F C2 01 00 00 30 0F 96 9F C2 01 00 00
{268} normal block at 0x000001C29F965C20, 16 bytes long.
Data: < c–ŸÂ > 80 63 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C29F965220, 16 bytes long.
Data: <Xc–ŸÂ > 58 63 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C29F960690, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001C29F965D10, 16 bytes long.
Data: <0c–ŸÂ > 30 63 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C29F960FF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001C29F965D60, 16 bytes long.
Data: <xb–ŸÂ > 78 62 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C29F9658B0, 16 bytes long.
Data: <Pb–ŸÂ > 50 62 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C29F965C70, 16 bytes long.
Data: <(b–ŸÂ > 28 62 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C29F965F40, 16 bytes long.
Data: < b–ŸÂ > 00 62 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C29F9654A0, 16 bytes long.
Data: <Øa–ŸÂ > D8 61 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C29F965BD0, 16 bytes long.
Data: <°a–ŸÂ > B0 61 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C29F965FE0, 16 bytes long.
Data: < H–ŸÂ > 80 48 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C29F964880, 40 bytes long.
Data: <à_–ŸÂ ÀF–ŸÂ > E0 5F 96 9F C2 01 00 00 C0 46 96 9F C2 01 00 00
{254} normal block at 0x000001C29F965E50, 16 bytes long.
Data: < a–ŸÂ > 90 61 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C29F966030, 16 bytes long.
Data: <ha–ŸÂ > 68 61 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C29F9605D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001C29F965B80, 16 bytes long.
Data: <@a–ŸÂ > 40 61 96 9F C2 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001C29F966140, 992 bytes long.
Data: < [–ŸÂ Ð –ŸÂ > 80 5B 96 9F C2 01 00 00 D0 05 96 9F C2 01 00 00
{86} normal block at 0x000001C29F9607B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001C29F95CE90, 16 bytes long.
Data: <`¿”ŸÂ > 60 BF 94 9F C2 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001C29F94BF60, 40 bytes long.
Data: < ΕŸÂ ° –ŸÂ > 90 CE 95 9F C2 01 00 00 B0 07 96 9F C2 01 00 00
{63} normal block at 0x000001C29F95D2A0, 16 bytes long.
Data: < ê]·ö > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C29F95D610, 16 bytes long.
Data: <@é]·ö > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C29F95DDE0, 16 bytes long.
Data: <øWZ·ö > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C29F95D2F0, 16 bytes long.
Data: <ØWZ·ö > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C29F95D8E0, 16 bytes long.
Data: <P Z·ö > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C29F95D4D0, 16 bytes long.
Data: <0 Z·ö > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C29F95D200, 16 bytes long.
Data: <à Z·ö > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C29F95D9D0, 16 bytes long.
Data: < Z·ö > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C29F95D250, 16 bytes long.
Data: <p Z·ö > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001C29F95DAC0, 16 bytes long.
Data: < ÀX·ö > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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