Task 38625082
| Name | cdk8_A31_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3659_0 |
| Workunit | 31575393 |
| Created | 23 Apr 2026, 9:04:06 UTC |
| Sent | 23 Apr 2026, 9:04:13 UTC |
| Report deadline | 28 Apr 2026, 9:04:13 UTC |
| Received | 24 Apr 2026, 0:15:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 615825 |
| Run time | 15 hours 10 min 29 sec |
| CPU time | 15 hours 6 min 7 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 | 959.62 MB |
| Peak swap size | 7.23 GB |
| Peak disk usage | 3.18 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:04:56 (14684): wrapper (7.9.26016): starting
17:04:56 (14684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A26_0.pdb
QB_A31_A26_0.xml
QB_A31_A26.inpcrd
QB_A31_A26_input.yaml
QB_A31_A26.pdb
QB_A31_A26.prmtop
QB_A31_A26_sys.xml
run.bat
run.sh
17:04:57 (14684): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:04:57 (14684): 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
08:15:14 (14684): C:/Windows/system32/cmd.exe exited; CPU time 54367.640625
08:15:14 (14684): 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: 1096699355 bytes.
Dumping objects ->
{3835792} normal block at 0x000001908FBAEF20, 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 0x000001908FBAE4A0, 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 0x000001908FBAED60, 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 0x000001908FBAE430, 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 0x000001908DE66E70, 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 0x000001908FBFC190, 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 0x000001908FB20570, 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 0x000001908DE5A5D0, 8 bytes long.
Data: < -Ž > 00 00 2D 8E 90 01 00 00
{3834819} normal block at 0x000001908FB20F10, 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 0x000001908DE5AAD0, 8 bytes long.
Data: <PkÈ > 50 6B C8 8F 90 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001908DE52030, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001908DE53E50, 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 0x000001908DE67760, 16 bytes long.
Data: <؆æ > D8 86 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001908DE67440, 16 bytes long.
Data: <°†æ > B0 86 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001908DE613A0, 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 0x000001908DE67620, 16 bytes long.
Data: < †æ > 88 86 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001908DE678F0, 16 bytes long.
Data: <`†æ > 60 86 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001908DE67B70, 16 bytes long.
Data: <8†æ > 38 86 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001908DE680C0, 16 bytes long.
Data: < †æ > 10 86 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001908DE66EE0, 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 0x000001908DE67490, 16 bytes long.
Data: < Aå > 18 41 E5 8D 90 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001908DE60BC0, 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 0x000001908DE675D0, 16 bytes long.
Data: <ð@å > F0 40 E5 8D 90 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001908DE68070, 16 bytes long.
Data: <È@å > C8 40 E5 8D 90 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001908DE67D50, 16 bytes long.
Data: < @å > A0 40 E5 8D 90 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001908DE67CB0, 16 bytes long.
Data: <x@å > 78 40 E5 8D 90 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001908DE678A0, 16 bytes long.
Data: <P@å > 50 40 E5 8D 90 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001908DE68020, 16 bytes long.
Data: <(@å > 28 40 E5 8D 90 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001908DE61040, 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 0x000001908DE681B0, 16 bytes long.
Data: < @å > 00 40 E5 8D 90 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001908DE54000, 320 bytes long.
Data: <° æ @ æ > B0 81 E6 8D 90 01 00 00 40 10 E6 8D 90 01 00 00
{279} normal block at 0x000001908DE67FD0, 16 bytes long.
Data: <ð…æ > F0 85 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001908DE67B20, 16 bytes long.
Data: <È…æ > C8 85 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001908DE608C0, 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 0x000001908DE67C60, 16 bytes long.
Data: < …æ > A0 85 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001908DE61340, 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 0x000001908DE67A30, 16 bytes long.
Data: <è„æ > E8 84 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001908DE67AD0, 16 bytes long.
Data: <À„æ > C0 84 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001908DE67850, 16 bytes long.
Data: < „æ > 98 84 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001908DE67670, 16 bytes long.
Data: <p„æ > 70 84 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001908DE68160, 16 bytes long.
Data: <H„æ > 48 84 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001908DE67800, 16 bytes long.
Data: < „æ > 20 84 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001908DE67580, 16 bytes long.
Data: <Àhæ > C0 68 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001908DE668C0, 40 bytes long.
Data: < uæ Á¿ > 80 75 E6 8D 90 01 00 00 90 C1 BF 8F 90 01 00 00
{265} normal block at 0x000001908DE679E0, 16 bytes long.
Data: < „æ > 00 84 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001908DE67A80, 16 bytes long.
Data: <؃æ > D8 83 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001908DE60EC0, 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 0x000001908DE67710, 16 bytes long.
Data: <°ƒæ > B0 83 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001908DE683B0, 992 bytes long.
Data: < wæ À æ > 10 77 E6 8D 90 01 00 00 C0 0E E6 8D 90 01 00 00
{97} normal block at 0x000001908DE61520, 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 0x000001908DE5AC10, 16 bytes long.
Data: < iæ > A0 69 E6 8D 90 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001908DE669A0, 40 bytes long.
Data: < ¬å æ > 10 AC E5 8D 90 01 00 00 20 15 E6 8D 90 01 00 00
{74} normal block at 0x000001908DE5AB70, 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 0x000001908DE5AE40, 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 0x000001908DE5A440, 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 0x000001908DE5A3F0, 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 0x000001908DE5B160, 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 0x000001908DE5A940, 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 0x000001908DE5AEE0, 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 0x000001908DE5A7B0, 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 0x000001908DE5ABC0, 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 0x000001908DE5B2F0, 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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