Task 38609262
| Name | CDK2_A12_A10_r0_5-QUICO_ATM_OpenFF_CDK2-2-6-RND9687_0 |
| Workunit | 31562372 |
| Created | 14 Apr 2026, 22:19:29 UTC |
| Sent | 14 Apr 2026, 22:19:38 UTC |
| Report deadline | 19 Apr 2026, 22:19:38 UTC |
| Received | 15 Apr 2026, 3:53:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642776 |
| Run time | 5 hours 33 min 22 sec |
| CPU time | 5 hours 40 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,078.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 812.11 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:21:30 (32592): wrapper (7.9.26016): starting
00:21:30 (32592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
run.bat
run.sh
00:21:32 (32592): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:21:32 (32592): 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\7\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\7\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
05:52:31 (32592): C:/Windows/system32/cmd.exe exited; CPU time 20419.546875
05:52:31 (32592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 305038163 bytes.
Dumping objects ->
{3835318} normal block at 0x000002219745DA10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x000002219745DD90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000002219745DFC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835285} normal block at 0x000002219745D770, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x0000022194D74CC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835243} normal block at 0x00000221974A8930, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x00000221974BF3A0, 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) : {3835229} normal block at 0x0000022194D697E0, 8 bytes long.
Data: < •! > 00 00 01 95 21 02 00 00
{3834583} normal block at 0x00000221974BF660, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x0000022194D69790, 8 bytes long.
Data: <°ŸÙ”! > B0 9F D9 94 21 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022194D61140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000022194D6AA90, 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 0x0000022194D76770, 16 bytes long.
Data: <Xu×”! > 58 75 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000022194D76900, 16 bytes long.
Data: <0u×”! > 30 75 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000022194D72AA0, 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 0x0000022194D76B80, 16 bytes long.
Data: < u×”! > 08 75 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022194D76FE0, 16 bytes long.
Data: <àt×”! > E0 74 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022194D76F40, 16 bytes long.
Data: <¸t×”! > B8 74 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022194D76D10, 16 bytes long.
Data: < t×”! > 90 74 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022194D75120, 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 0x0000022194D76720, 16 bytes long.
Data: <x Ö”! > 78 07 D6 94 21 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022194D72980, 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 0x0000022194D76590, 16 bytes long.
Data: <P Ö”! > 50 07 D6 94 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022194D76B30, 16 bytes long.
Data: <( Ö”! > 28 07 D6 94 21 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022194D76E00, 16 bytes long.
Data: < Ö”! > 00 07 D6 94 21 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022194D76E50, 16 bytes long.
Data: <Ø Ö”! > D8 06 D6 94 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022194D76CC0, 16 bytes long.
Data: <° Ö”! > B0 06 D6 94 21 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022194D76AE0, 16 bytes long.
Data: < Ö”! > 88 06 D6 94 21 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022194D72860, 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 0x0000022194D76DB0, 16 bytes long.
Data: <` Ö”! > 60 06 D6 94 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022194D60660, 320 bytes long.
Data: <°m×”! `(×”! > B0 6D D7 94 21 02 00 00 60 28 D7 94 21 02 00 00
{280} normal block at 0x0000022194D763B0, 16 bytes long.
Data: <pt×”! > 70 74 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022194D76680, 16 bytes long.
Data: <Ht×”! > 48 74 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022194D71FC0, 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 0x0000022194D769F0, 16 bytes long.
Data: < t×”! > 20 74 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022194D727A0, 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 0x0000022194D771C0, 16 bytes long.
Data: <hs×”! > 68 73 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022194D76A90, 16 bytes long.
Data: <@s×”! > 40 73 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022194D76A40, 16 bytes long.
Data: < s×”! > 18 73 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022194D76270, 16 bytes long.
Data: <ðr×”! > F0 72 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022194D769A0, 16 bytes long.
Data: <Èr×”! > C8 72 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022194D76450, 16 bytes long.
Data: < r×”! > A0 72 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022194D76D60, 16 bytes long.
Data: <ðN×”! > F0 4E D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022194D74EF0, 40 bytes long.
Data: <`m×”! 0‰J—! > 60 6D D7 94 21 02 00 00 30 89 4A 97 21 02 00 00
{266} normal block at 0x0000022194D76950, 16 bytes long.
Data: < r×”! > 80 72 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022194D77120, 16 bytes long.
Data: <Xr×”! > 58 72 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022194D72440, 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 0x0000022194D765E0, 16 bytes long.
Data: <0r×”! > 30 72 D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022194D77230, 992 bytes long.
Data: <àe×”! @$×”! > E0 65 D7 94 21 02 00 00 40 24 D7 94 21 02 00 00
{98} normal block at 0x0000022194D72800, 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 0x0000022194D69A10, 16 bytes long.
Data: <0M×”! > 30 4D D7 94 21 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000022194D74D30, 40 bytes long.
Data: < šÖ”! (×”! > 10 9A D6 94 21 02 00 00 00 28 D7 94 21 02 00 00
{75} normal block at 0x0000022194D69060, 16 bytes long.
Data: < êV-ö > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000022194D68F20, 16 bytes long.
Data: <@éV-ö > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022194D692E0, 16 bytes long.
Data: <øWS-ö > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022194D68E30, 16 bytes long.
Data: <ØWS-ö > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022194D69010, 16 bytes long.
Data: <P S-ö > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022194D699C0, 16 bytes long.
Data: <0 S-ö > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022194D69650, 16 bytes long.
Data: <à S-ö > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022194D69600, 16 bytes long.
Data: < S-ö > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022194D68ED0, 16 bytes long.
Data: <p S-ö > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022194D696A0, 16 bytes long.
Data: < ÀQ-ö > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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