Task 38612143
| Name | p38_A21_A31_r0_4-QUICO_ATM_OpenFF_p38-3-6-RND7693_0 |
| Workunit | 31564788 |
| Created | 16 Apr 2026, 3:31:56 UTC |
| Sent | 16 Apr 2026, 3:32:13 UTC |
| Report deadline | 21 Apr 2026, 3:32:13 UTC |
| Received | 16 Apr 2026, 8:31:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642776 |
| Run time | 4 hours 59 min 17 sec |
| CPU time | 5 hours 0 min 28 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 | 689.25 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:36:08 (30408): wrapper (7.9.26016): starting
05:36:08 (30408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A31_0.pdb
QB_A21_A31_0.xml
QB_A21_A31.inpcrd
QB_A21_A31_input.yaml
QB_A21_A31.pdb
QB_A21_A31.prmtop
QB_A21_A31_sys.xml
run.bat
run.sh
05:36:10 (30408): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:36:10 (30408): 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
10:31:07 (30408): C:/Windows/system32/cmd.exe exited; CPU time 18028.609375
10:31:07 (30408): 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: 269294945 bytes.
Dumping objects ->
{3835318} normal block at 0x000001756A8ADEE0, 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 0x000001756A8AE180, 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 0x000001756A8AD930, 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 0x000001756A8AE490, 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 0x00000175682E4EF0, 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 0x000001756A8F8B30, 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 0x000001756A90EB60, 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 0x00000175682D9650, 8 bytes long.
Data: < (hu > 00 00 28 68 75 01 00 00
{3834583} normal block at 0x000001756A90F500, 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 0x00000175682D9240, 8 bytes long.
Data: <°Ÿ0hu > B0 9F 30 68 75 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000175682D1C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000175682DA340, 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 0x00000175682E6B30, 16 bytes long.
Data: <Xu.hu > 58 75 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000175682E6860, 16 bytes long.
Data: <0u.hu > 30 75 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000175682E20E0, 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 0x00000175682E6A90, 16 bytes long.
Data: < u.hu > 08 75 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000175682E6CC0, 16 bytes long.
Data: <àt.hu > E0 74 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000175682E6EF0, 16 bytes long.
Data: <¸t.hu > B8 74 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000175682E7170, 16 bytes long.
Data: < t.hu > 90 74 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000175682E4F60, 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 0x00000175682E6A40, 16 bytes long.
Data: <x -hu > 78 07 2D 68 75 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000175682E2DA0, 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 0x00000175682E71C0, 16 bytes long.
Data: <P -hu > 50 07 2D 68 75 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000175682E6F90, 16 bytes long.
Data: <( -hu > 28 07 2D 68 75 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000175682E6F40, 16 bytes long.
Data: < -hu > 00 07 2D 68 75 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000175682E7080, 16 bytes long.
Data: <Ø -hu > D8 06 2D 68 75 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000175682E7120, 16 bytes long.
Data: <° -hu > B0 06 2D 68 75 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000175682E6BD0, 16 bytes long.
Data: < -hu > 88 06 2D 68 75 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000175682E25C0, 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 0x00000175682E6EA0, 16 bytes long.
Data: <` -hu > 60 06 2D 68 75 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000175682D0660, 320 bytes long.
Data: < n.hu À%.hu > A0 6E 2E 68 75 01 00 00 C0 25 2E 68 75 01 00 00
{280} normal block at 0x00000175682E63B0, 16 bytes long.
Data: <pt.hu > 70 74 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000175682E70D0, 16 bytes long.
Data: <Ht.hu > 48 74 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000175682E2860, 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 0x00000175682E7030, 16 bytes long.
Data: < t.hu > 20 74 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000175682E2440, 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 0x00000175682E6D60, 16 bytes long.
Data: <hs.hu > 68 73 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000175682E6C70, 16 bytes long.
Data: <@s.hu > 40 73 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000175682E6E00, 16 bytes long.
Data: < s.hu > 18 73 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000175682E6B80, 16 bytes long.
Data: <ðr.hu > F0 72 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000175682E6D10, 16 bytes long.
Data: <Èr.hu > C8 72 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000175682E6E50, 16 bytes long.
Data: < r.hu > A0 72 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000175682E6770, 16 bytes long.
Data: <@P.hu > 40 50 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000175682E5040, 40 bytes long.
Data: <pg.hu 0‹ ju > 70 67 2E 68 75 01 00 00 30 8B 8F 6A 75 01 00 00
{266} normal block at 0x00000175682E6310, 16 bytes long.
Data: < r.hu > 80 72 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000175682E69A0, 16 bytes long.
Data: <Xr.hu > 58 72 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000175682E2CE0, 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 0x00000175682E62C0, 16 bytes long.
Data: <0r.hu > 30 72 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000175682E7230, 992 bytes long.
Data: <Àb.hu à,.hu > C0 62 2E 68 75 01 00 00 E0 2C 2E 68 75 01 00 00
{98} normal block at 0x00000175682E2080, 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 0x00000175682D9830, 16 bytes long.
Data: < K.hu > 00 4B 2E 68 75 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000175682E4B00, 40 bytes long.
Data: <0 -hu .hu > 30 98 2D 68 75 01 00 00 80 20 2E 68 75 01 00 00
{75} normal block at 0x00000175682D9010, 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 0x00000175682D95B0, 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 0x00000175682D9D80, 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 0x00000175682D9600, 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 0x00000175682D9510, 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 0x00000175682D99C0, 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 0x00000175682D93D0, 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 0x00000175682D97E0, 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 0x00000175682D9100, 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 0x00000175682D9920, 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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