Task 38613202
| Name | MCL1_A27_A40_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND2825_0 |
| Workunit | 31565722 |
| Created | 16 Apr 2026, 17:03:03 UTC |
| Sent | 16 Apr 2026, 17:03:09 UTC |
| Report deadline | 21 Apr 2026, 17:03:09 UTC |
| Received | 17 Apr 2026, 9:10:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651946 |
| Run time | 3 hours 45 min 24 sec |
| CPU time | 3 hours 27 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,676.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 533.77 MB |
| Peak swap size | 12.74 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:25:09 (38608): wrapper (7.9.26016): starting
07:25:09 (38608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
07:25:10 (38608): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:25:10 (38608): 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\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:\Boinc\005\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
11:09:49 (38608): C:/Windows/system32/cmd.exe exited; CPU time 12426.250000
11:09:49 (38608): 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: 452943493 bytes.
Dumping objects ->
{3835554} normal block at 0x00000244BC00B360, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835543} normal block at 0x00000244BDE62B10, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835532} normal block at 0x00000244BDE62C90, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835521} normal block at 0x00000244BDE63650, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835510} normal block at 0x00000244BDE63770, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835479} normal block at 0x00000244BBFE5DF0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835468} normal block at 0x00000244BC03E7D0, 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) : {3835465} normal block at 0x00000244BBFDEE10, 8 bytes long.
Data: < N¼D > 00 00 4E BC 44 02 00 00
{3834689} normal block at 0x00000244BC03DEE0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x00000244BBFDFBD0, 8 bytes long.
Data: <0lç½D > 30 6C E7 BD 44 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000244BBFD30A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000244BBFD3960, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000244BBFE73C0, 16 bytes long.
Data: < ‚þ»D > 98 82 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000244BBFE7A50, 16 bytes long.
Data: <p‚þ»D > 70 82 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000244BBFE2FE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000244BBFE7190, 16 bytes long.
Data: <H‚þ»D > 48 82 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000244BBFE7690, 16 bytes long.
Data: < ‚þ»D > 20 82 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000244BBFE76E0, 16 bytes long.
Data: <ø þ»D > F8 81 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000244BBFE7140, 16 bytes long.
Data: <Ð þ»D > D0 81 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000244BBFE5E60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000244BBFE7460, 16 bytes long.
Data: <($ý»D > 28 24 FD BB 44 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000244BBFE32E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000244BBFE7EB0, 16 bytes long.
Data: < $ý»D > 00 24 FD BB 44 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000244BBFE7820, 16 bytes long.
Data: <Ø#ý»D > D8 23 FD BB 44 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000244BBFE7AA0, 16 bytes long.
Data: <°#ý»D > B0 23 FD BB 44 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000244BBFE7D20, 16 bytes long.
Data: < #ý»D > 88 23 FD BB 44 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000244BBFE7640, 16 bytes long.
Data: <`#ý»D > 60 23 FD BB 44 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000244BBFE7A00, 16 bytes long.
Data: <8#ý»D > 38 23 FD BB 44 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000244BBFE2DA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000244BBFE78C0, 16 bytes long.
Data: < #ý»D > 10 23 FD BB 44 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000244BBFD2310, 320 bytes long.
Data: <Àxþ»D  -þ»D > C0 78 FE BB 44 02 00 00 A0 2D FE BB 44 02 00 00
{276} normal block at 0x00000244BBFE75A0, 16 bytes long.
Data: <° þ»D > B0 81 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000244BBFE7E60, 16 bytes long.
Data: < þ»D > 88 81 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000244BBFE2C80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000244BBFE70A0, 16 bytes long.
Data: <` þ»D > 60 81 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000244BBFE2860, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000244BBFE7550, 16 bytes long.
Data: <¨ þ»D > A8 80 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000244BBFE72D0, 16 bytes long.
Data: < þ»D > 80 80 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000244BBFE7050, 16 bytes long.
Data: <X þ»D > 58 80 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000244BBFE7320, 16 bytes long.
Data: <0 þ»D > 30 80 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000244BBFE75F0, 16 bytes long.
Data: < þ»D > 08 80 FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000244BBFE77D0, 16 bytes long.
Data: <à þ»D > E0 7F FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000244BBFE7CD0, 16 bytes long.
Data: <àZþ»D > E0 5A FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000244BBFE5AE0, 40 bytes long.
Data: <Ð|þ»D ð]þ»D > D0 7C FE BB 44 02 00 00 F0 5D FE BB 44 02 00 00
{262} normal block at 0x00000244BBFE7960, 16 bytes long.
Data: <À þ»D > C0 7F FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000244BBFE7F00, 16 bytes long.
Data: < þ»D > 98 7F FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000244BBFE3280, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000244BBFE7000, 16 bytes long.
Data: <p þ»D > 70 7F FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000244BBFE7F70, 992 bytes long.
Data: < pþ»D 2þ»D > 00 70 FE BB 44 02 00 00 80 32 FE BB 44 02 00 00
{94} normal block at 0x00000244BBFE2C20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000244BBFDFD10, 16 bytes long.
Data: <À[þ»D > C0 5B FE BB 44 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000244BBFE5BC0, 40 bytes long.
Data: < ýý»D ,þ»D > 10 FD FD BB 44 02 00 00 20 2C FE BB 44 02 00 00
{71} normal block at 0x00000244BBFDEF50, 16 bytes long.
Data: < êÞªö > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000244BBFDF0E0, 16 bytes long.
Data: <@éÞªö > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000244BBFDFC20, 16 bytes long.
Data: <øWÛªö > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000244BBFDEF00, 16 bytes long.
Data: <ØWÛªö > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000244BBFDFB30, 16 bytes long.
Data: <P Ûªö > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000244BBFDEFF0, 16 bytes long.
Data: <0 Ûªö > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000244BBFDFCC0, 16 bytes long.
Data: <à Ûªö > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000244BBFDF540, 16 bytes long.
Data: < Ûªö > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000244BBFDF8B0, 16 bytes long.
Data: <p Ûªö > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000244BBFDF9A0, 16 bytes long.
Data: < ÀÙªö > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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