Task 38624329
| Name | p38_2_A11_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND2500_0 |
| Workunit | 31574743 |
| Created | 22 Apr 2026, 19:19:09 UTC |
| Sent | 22 Apr 2026, 19:19:14 UTC |
| Report deadline | 27 Apr 2026, 19:19:14 UTC |
| Received | 22 Apr 2026, 22:57:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593616 |
| Run time | 3 hours 37 min 52 sec |
| CPU time | 3 hours 39 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,505.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 693.68 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:20:50 (4568): wrapper (7.9.26016): starting
04:20:50 (4568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A33_0.pdb
QB_A11_A33_0.xml
QB_A11_A33.inpcrd
QB_A11_A33_input.yaml
QB_A11_A33.pdb
QB_A11_A33.prmtop
QB_A11_A33_sys.xml
run.bat
run.sh
04:20:52 (4568): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:20:52 (4568): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ‚́A“à•”ƒRƒ}ƒ“ƒh‚Ü‚½‚ÍŠO•”ƒRƒ}ƒ“ƒhA
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WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
07:56:37 (4568): C:/Windows/system32/cmd.exe exited; CPU time 13147.046875
07:56:37 (4568): 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: 198977069 bytes.
Dumping objects ->
{3835325} normal block at 0x000002C9906E11E0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x000002C9906E1410, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x000002C9906E07D0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x000002C9906E1640, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000002C9906E0CA0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x000002C990B79CA0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000002C98EB1E4B0, 8 bytes long.
Data: < É > 00 00 FC 8E C9 02 00 00
{3834073} normal block at 0x000002C98EB1E640, 8 bytes long.
Data: < Ý° É > 90 DD B0 8E C9 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002C98EB10F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002C98EB12000, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000002C98EB26320, 16 bytes long.
Data: <¸u² É > B8 75 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002C98EB27040, 16 bytes long.
Data: < u² É > 90 75 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002C98EB20CE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000002C98EB26870, 16 bytes long.
Data: <hu² É > 68 75 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002C98EB26500, 16 bytes long.
Data: <@u² É > 40 75 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002C98EB262D0, 16 bytes long.
Data: < u² É > 18 75 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C98EB26640, 16 bytes long.
Data: < t² É > F0 74 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C98EB22140, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000002C98EB264B0, 16 bytes long.
Data: <( ± É > 28 0E B1 8E C9 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C98EB20F80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000002C98EB26730, 16 bytes long.
Data: < ± É > 00 0E B1 8E C9 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C98EB26A00, 16 bytes long.
Data: <Ø ± É > D8 0D B1 8E C9 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C98EB26F50, 16 bytes long.
Data: <° ± É > B0 0D B1 8E C9 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C98EB26F00, 16 bytes long.
Data: < ± É > 88 0D B1 8E C9 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C98EB26FA0, 16 bytes long.
Data: <` ± É > 60 0D B1 8E C9 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C98EB26370, 16 bytes long.
Data: <8 ± É > 38 0D B1 8E C9 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C98EB20C20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000002C98EB26EB0, 16 bytes long.
Data: < ± É > 10 0D B1 8E C9 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C98EB10D10, 320 bytes long.
Data: <°n² É ² É > B0 6E B2 8E C9 02 00 00 20 0C B2 8E C9 02 00 00
{280} normal block at 0x000002C98EB26D20, 16 bytes long.
Data: <Ðt² É > D0 74 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C98EB263C0, 16 bytes long.
Data: <¨t² É > A8 74 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C98EB20920, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000002C98EB26820, 16 bytes long.
Data: < t² É > 80 74 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C98EB20DA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000002C98EB27180, 16 bytes long.
Data: <Ès² É > C8 73 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C98EB26E60, 16 bytes long.
Data: < s² É > A0 73 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C98EB26960, 16 bytes long.
Data: <xs² É > 78 73 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C98EB26BE0, 16 bytes long.
Data: <Ps² É > 50 73 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C98EB26E10, 16 bytes long.
Data: <(s² É > 28 73 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C98EB26410, 16 bytes long.
Data: < s² É > 00 73 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C98EB26DC0, 16 bytes long.
Data: < &² É > 10 26 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C98EB22610, 40 bytes long.
Data: <Àm² É · É > C0 6D B2 8E C9 02 00 00 A0 9C B7 90 C9 02 00 00
{266} normal block at 0x000002C98EB26CD0, 16 bytes long.
Data: < r² É > E0 72 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C98EB27220, 16 bytes long.
Data: <¸r² É > B8 72 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C98EB20F20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000002C98EB26A50, 16 bytes long.
Data: < r² É > 90 72 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C98EB27290, 992 bytes long.
Data: <Pj² É ² É > 50 6A B2 8E C9 02 00 00 20 0F B2 8E C9 02 00 00
{98} normal block at 0x000002C98EB20E00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002C98EB1DB50, 16 bytes long.
Data: < #² É > 00 23 B2 8E C9 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000002C98EB22300, 40 bytes long.
Data: <PÛ± É ² É > 50 DB B1 8E C9 02 00 00 00 0E B2 8E C9 02 00 00
{73} normal block at 0x000002C98EB1E7D0, 16 bytes long.
Data: < j > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002C98EB1DBA0, 16 bytes long.
Data: <@ j > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002C98EB1E5A0, 16 bytes long.
Data: < W j > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002C98EB1E730, 16 bytes long.
Data: <ØW j > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C98EB1E550, 16 bytes long.
Data: <P j > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C98EB1DBF0, 16 bytes long.
Data: <0 j > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C98EB1E2D0, 16 bytes long.
Data: < j > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C98EB1E050, 16 bytes long.
Data: < j > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C98EB1E6E0, 16 bytes long.
Data: <p j > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C98EB1E960, 16 bytes long.
Data: < À j > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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