Task 38645151
| Name | tnks2_A23_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND7725_0 |
| Workunit | 31590196 |
| Created | 13 May 2026, 12:18:07 UTC |
| Sent | 13 May 2026, 12:18:13 UTC |
| Report deadline | 18 May 2026, 12:18:13 UTC |
| Received | 13 May 2026, 16:26:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628466 |
| Run time | 3 hours 39 min 54 sec |
| CPU time | 2 hours 58 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 49,327.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 532.00 MB |
| Peak swap size | 6.73 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
05:47:06 (1008): wrapper (7.9.26016): starting
05:47:06 (1008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
05:47:08 (1008): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:47:08 (1008): 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
09:26:09 (1008): C:/Windows/system32/cmd.exe exited; CPU time 10682.609375
09:26:09 (1008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 158353169 bytes.
Dumping objects ->
{3835637} normal block at 0x0000019F99F2CAC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835626} normal block at 0x0000019F982A48D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835615} normal block at 0x0000019F982A4860, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835604} normal block at 0x0000019F982A4780, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835593} normal block at 0x0000019F982A4E10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835562} normal block at 0x0000019F99F779F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835551} normal block at 0x0000019F99F8F000, 102 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) : {3835548} normal block at 0x0000019F9829A250, 8 bytes long.
Data: < šŸ > 00 00 09 9A 9F 01 00 00
{3834722} normal block at 0x0000019F99F8EF50, 102 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 0x0000019F9829AA70, 8 bytes long.
Data: < # šŸ > A0 23 00 9A 9F 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019F982A0C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019F98296750, 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 0x0000019F982A5DB0, 16 bytes long.
Data: <(h* Ÿ > 28 68 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019F982A59F0, 16 bytes long.
Data: < h* Ÿ > 00 68 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019F982A0750, 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 0x0000019F982A5540, 16 bytes long.
Data: <Øg* Ÿ > D8 67 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019F982A6490, 16 bytes long.
Data: <°g* Ÿ > B0 67 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019F982A5AE0, 16 bytes long.
Data: < g* Ÿ > 88 67 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019F982A6440, 16 bytes long.
Data: <`g* Ÿ > 60 67 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019F982A47F0, 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 0x0000019F982A5CC0, 16 bytes long.
Data: <¸ ) Ÿ > B8 90 29 98 9F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019F9829FFD0, 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 0x0000019F982A5EF0, 16 bytes long.
Data: < ) Ÿ > 90 90 29 98 9F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019F982A63F0, 16 bytes long.
Data: <h ) Ÿ > 68 90 29 98 9F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019F982A5E50, 16 bytes long.
Data: <@ ) Ÿ > 40 90 29 98 9F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019F982A5770, 16 bytes long.
Data: < ) Ÿ > 18 90 29 98 9F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019F982A5950, 16 bytes long.
Data: <ð ) Ÿ > F0 8F 29 98 9F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019F982A5F90, 16 bytes long.
Data: <È ) Ÿ > C8 8F 29 98 9F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019F982A04B0, 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 0x0000019F982A63A0, 16 bytes long.
Data: <  ) Ÿ > A0 8F 29 98 9F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019F98298FA0, 320 bytes long.
Data: < c* Ÿ ° * Ÿ > A0 63 2A 98 9F 01 00 00 B0 04 2A 98 9F 01 00 00
{276} normal block at 0x0000019F982A6350, 16 bytes long.
Data: <@g* Ÿ > 40 67 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019F982A5900, 16 bytes long.
Data: < g* Ÿ > 18 67 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019F9829FA90, 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 0x0000019F982A5C20, 16 bytes long.
Data: <ðf* Ÿ > F0 66 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019F982A0030, 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 0x0000019F982A5720, 16 bytes long.
Data: <8f* Ÿ > 38 66 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019F982A5EA0, 16 bytes long.
Data: < f* Ÿ > 10 66 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019F982A56D0, 16 bytes long.
Data: <èe* Ÿ > E8 65 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019F982A5A90, 16 bytes long.
Data: <Àe* Ÿ > C0 65 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019F982A5680, 16 bytes long.
Data: < e* Ÿ > 98 65 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019F982A62B0, 16 bytes long.
Data: <pe* Ÿ > 70 65 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019F982A58B0, 16 bytes long.
Data: <ÀL* Ÿ > C0 4C 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019F982A4CC0, 40 bytes long.
Data: <°X* Ÿ ðy÷ Ÿ > B0 58 2A 98 9F 01 00 00 F0 79 F7 99 9F 01 00 00
{262} normal block at 0x0000019F982A5D60, 16 bytes long.
Data: <Pe* Ÿ > 50 65 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019F982A5860, 16 bytes long.
Data: <(e* Ÿ > 28 65 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019F9829FB50, 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 0x0000019F982A61C0, 16 bytes long.
Data: < e* Ÿ > 00 65 2A 98 9F 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019F982A6500, 992 bytes long.
Data: <Àa* Ÿ Pû) Ÿ > C0 61 2A 98 9F 01 00 00 50 FB 29 98 9F 01 00 00
{94} normal block at 0x0000019F982A0390, 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 0x0000019F9829A7F0, 16 bytes long.
Data: <°Ò( Ÿ > B0 D2 28 98 9F 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000019F9828D2B0, 40 bytes long.
Data: <ð§) Ÿ * Ÿ > F0 A7 29 98 9F 01 00 00 90 03 2A 98 9F 01 00 00
{71} normal block at 0x0000019F9829A5C0, 16 bytes long.
Data: < ê…‚÷ > 80 EA 85 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019F9829B0B0, 16 bytes long.
Data: <@é…‚÷ > 40 E9 85 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019F9829B150, 16 bytes long.
Data: <øW‚‚÷ > F8 57 82 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019F9829B010, 16 bytes long.
Data: <ØW‚‚÷ > D8 57 82 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019F9829A750, 16 bytes long.
Data: <P ‚‚÷ > 50 04 82 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019F9829B100, 16 bytes long.
Data: <0 ‚‚÷ > 30 04 82 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019F9829A390, 16 bytes long.
Data: <à ‚‚÷ > E0 02 82 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019F9829A9D0, 16 bytes long.
Data: < ‚‚÷ > 10 04 82 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019F9829A980, 16 bytes long.
Data: <p ‚‚÷ > 70 04 82 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019F9829ABB0, 16 bytes long.
Data: < À ‚÷ > 18 C0 80 82 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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