Task 38626343
| Name | MCL1_RE_A29_A11_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND0007_0 |
| Workunit | 31576448 |
| Created | 24 Apr 2026, 9:09:55 UTC |
| Sent | 24 Apr 2026, 9:16:40 UTC |
| Report deadline | 29 Apr 2026, 9:16:40 UTC |
| Received | 24 Apr 2026, 20:28:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 615825 |
| Run time | 4 hours 38 min 27 sec |
| CPU time | 4 hours 36 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,109.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 482.93 MB |
| Peak swap size | 6.50 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:49:50 (37536): wrapper (7.9.26016): starting
23:49:50 (37536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
23:49:51 (37536): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:49:51 (37536): 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
04:28:05 (37536): C:/Windows/system32/cmd.exe exited; CPU time 16565.578125
04:28:05 (37536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 331336571 bytes.
Dumping objects ->
{3835792} normal block at 0x00000206EF1B04E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835781} normal block at 0x00000206EF1AF670, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835770} normal block at 0x00000206EF1AF6E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835759} normal block at 0x00000206EF1B0400, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835748} normal block at 0x00000206ED417E90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835717} normal block at 0x00000206EF1F7290, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835706} normal block at 0x00000206EF1209D0, 160 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) : {3835703} normal block at 0x00000206ED40BD10, 8 bytes long.
Data: < Ží > 00 00 8E ED 06 02 00 00
{3834819} normal block at 0x00000206EF120AB0, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x00000206ED40BFE0, 8 bytes long.
Data: <ð $ï > F0 90 24 EF 06 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000206ED403860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000206ED404180, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000206ED418680, 16 bytes long.
Data: < Aí > 18 99 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000206ED4189F0, 16 bytes long.
Data: <ð Aí > F0 98 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000206ED412B00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000206ED4193A0, 16 bytes long.
Data: <È Aí > C8 98 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000206ED419350, 16 bytes long.
Data: <  Aí > A0 98 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000206ED418BD0, 16 bytes long.
Data: <x Aí > 78 98 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000206ED418EA0, 16 bytes long.
Data: <P Aí > 50 98 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000206ED417FE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000206ED4189A0, 16 bytes long.
Data: <ÈQ@í > C8 51 40 ED 06 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000206ED413280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000206ED419080, 16 bytes long.
Data: < Q@í > A0 51 40 ED 06 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000206ED418B80, 16 bytes long.
Data: <xQ@í > 78 51 40 ED 06 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000206ED418B30, 16 bytes long.
Data: <PQ@í > 50 51 40 ED 06 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000206ED418950, 16 bytes long.
Data: <(Q@í > 28 51 40 ED 06 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000206ED418630, 16 bytes long.
Data: < Q@í > 00 51 40 ED 06 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000206ED419300, 16 bytes long.
Data: <ØP@í > D8 50 40 ED 06 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000206ED4134C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000206ED4192B0, 16 bytes long.
Data: <°P@í > B0 50 40 ED 06 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000206ED4050B0, 320 bytes long.
Data: <°’Aí À4Aí > B0 92 41 ED 06 02 00 00 C0 34 41 ED 06 02 00 00
{279} normal block at 0x00000206ED419260, 16 bytes long.
Data: <0 Aí > 30 98 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000206ED418900, 16 bytes long.
Data: < Aí > 08 98 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000206ED4136A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000206ED418AE0, 16 bytes long.
Data: <à—Aí > E0 97 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000206ED412C20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000206ED418A90, 16 bytes long.
Data: <(—Aí > 28 97 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000206ED4188B0, 16 bytes long.
Data: < —Aí > 00 97 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000206ED418860, 16 bytes long.
Data: <Ø–Aí > D8 96 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000206ED418E50, 16 bytes long.
Data: <°–Aí > B0 96 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000206ED418A40, 16 bytes long.
Data: < –Aí > 88 96 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000206ED419580, 16 bytes long.
Data: <`–Aí > 60 96 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000206ED418E00, 16 bytes long.
Data: <`ƒAí > 60 83 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000206ED418360, 40 bytes long.
Data: < ŽAí r ï > 00 8E 41 ED 06 02 00 00 90 72 1F EF 06 02 00 00
{265} normal block at 0x00000206ED4190D0, 16 bytes long.
Data: <@–Aí > 40 96 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000206ED419170, 16 bytes long.
Data: < –Aí > 18 96 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000206ED4132E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000206ED418F90, 16 bytes long.
Data: <ð•Aí > F0 95 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000206ED4195F0, 992 bytes long.
Data: < Aí à2Aí > 90 8F 41 ED 06 02 00 00 E0 32 41 ED 06 02 00 00
{97} normal block at 0x00000206ED413640, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000206ED40C440, 16 bytes long.
Data: <p Aí > 70 7F 41 ED 06 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000206ED417F70, 40 bytes long.
Data: <@Ä@í @6Aí > 40 C4 40 ED 06 02 00 00 40 36 41 ED 06 02 00 00
{74} normal block at 0x00000206ED40C850, 16 bytes long.
Data: < êÝ~÷ > 80 EA DD 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000206ED40C940, 16 bytes long.
Data: <@éÝ~÷ > 40 E9 DD 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000206ED40CC10, 16 bytes long.
Data: <øWÚ~÷ > F8 57 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000206ED40CBC0, 16 bytes long.
Data: <ØWÚ~÷ > D8 57 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000206ED40C710, 16 bytes long.
Data: <P Ú~÷ > 50 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000206ED40C030, 16 bytes long.
Data: <0 Ú~÷ > 30 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000206ED40C990, 16 bytes long.
Data: <à Ú~÷ > E0 02 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000206ED40C4E0, 16 bytes long.
Data: < Ú~÷ > 10 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000206ED40C620, 16 bytes long.
Data: <p Ú~÷ > 70 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000206ED40CAD0, 16 bytes long.
Data: < ÀØ~÷ > 18 C0 D8 7E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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