Task 38614073
| Name | p38_A24_A33_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND6064_0 |
| Workunit | 31566470 |
| Created | 17 Apr 2026, 7:54:12 UTC |
| Sent | 17 Apr 2026, 7:54:19 UTC |
| Report deadline | 22 Apr 2026, 7:54:19 UTC |
| Received | 17 Apr 2026, 22:32:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651345 |
| Run time | 5 hours 55 min |
| CPU time | 5 hours 20 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,135.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 654.92 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:20:00 (12040): wrapper (7.9.26016): starting
11:20:00 (12040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
11:20:02 (12040): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:20:02 (12040): 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\1\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\1\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
17:14:23 (12040): C:/Windows/system32/cmd.exe exited; CPU time 19222.953125
17:14:23 (12040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 257722563 bytes.
Dumping objects ->
{3835552} normal block at 0x000002AA8FA538B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835541} normal block at 0x000002AA8FA53990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835530} normal block at 0x000002AA8FA53D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835519} normal block at 0x000002AA8FA53BC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x000002AA8FA53E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835477} normal block at 0x000002AA91769460, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835466} normal block at 0x000002AA8FA53FD0, 235 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) : {3835463} normal block at 0x000002AA8FA4D510, 8 bytes long.
Data: < ª > 00 00 9D 8F AA 02 00 00
{3834687} normal block at 0x000002AA8FA54100, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833939} normal block at 0x000002AA8FA4D0B0, 8 bytes long.
Data: <PÓ£ ª > 50 D3 A3 8F AA 02 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002AA8FA404D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002AA8FA420B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{285} normal block at 0x000002AA8FA54A70, 16 bytes long.
Data: <ØY¥ ª > D8 59 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002AA8FA54480, 16 bytes long.
Data: <°Y¥ ª > B0 59 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002AA8FA50BA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{282} normal block at 0x000002AA8FA551A0, 16 bytes long.
Data: < Y¥ ª > 88 59 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AA8FA549D0, 16 bytes long.
Data: <`Y¥ ª > 60 59 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002AA8FA54CA0, 16 bytes long.
Data: <8Y¥ ª > 38 59 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002AA8FA545C0, 16 bytes long.
Data: < Y¥ ª > 10 59 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002AA8FA3EA50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{277} normal block at 0x000002AA8FA54750, 16 bytes long.
Data: <¸î£ ª > B8 EE A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002AA8FA502A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{275} normal block at 0x000002AA8FA551F0, 16 bytes long.
Data: < î£ ª > 90 EE A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AA8FA548E0, 16 bytes long.
Data: <hî£ ª > 68 EE A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002AA8FA54DE0, 16 bytes long.
Data: <@î£ ª > 40 EE A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002AA8FA54930, 16 bytes long.
Data: < î£ ª > 18 EE A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002AA8FA543E0, 16 bytes long.
Data: <ðí£ ª > F0 ED A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002AA8FA54C50, 16 bytes long.
Data: <Èí£ ª > C8 ED A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002AA8FA4FF40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x000002AA8FA54BB0, 16 bytes long.
Data: < í£ ª > A0 ED A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002AA8FA3EDA0, 320 bytes long.
Data: <°K¥ ª @ÿ¤ ª > B0 4B A5 8F AA 02 00 00 40 FF A4 8F AA 02 00 00
{265} normal block at 0x000002AA8FA54390, 16 bytes long.
Data: <ðX¥ ª > F0 58 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002AA8FA55010, 16 bytes long.
Data: <ÈX¥ ª > C8 58 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002AA8FA50A20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{262} normal block at 0x000002AA8FA54980, 16 bytes long.
Data: < X¥ ª > A0 58 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002AA8FA501E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{260} normal block at 0x000002AA8FA54F20, 16 bytes long.
Data: <èW¥ ª > E8 57 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002AA8FA54B60, 16 bytes long.
Data: <ÀW¥ ª > C0 57 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002AA8FA54B10, 16 bytes long.
Data: < W¥ ª > 98 57 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002AA8FA54610, 16 bytes long.
Data: <pW¥ ª > 70 57 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002AA8FA54F70, 16 bytes long.
Data: <HW¥ ª > 48 57 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002AA8FA55150, 16 bytes long.
Data: < W¥ ª > 20 57 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002AA8FA547F0, 16 bytes long.
Data: <Àê£ ª > C0 EA A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002AA8FA3EAC0, 40 bytes long.
Data: <ðG¥ ª `”v‘ª > F0 47 A5 8F AA 02 00 00 60 94 76 91 AA 02 00 00
{251} normal block at 0x000002AA8FA54ED0, 16 bytes long.
Data: < W¥ ª > 00 57 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002AA8FA54340, 16 bytes long.
Data: <ØV¥ ª > D8 56 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000002AA8FA50900, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x000002AA8FA54520, 16 bytes long.
Data: <°V¥ ª > B0 56 A5 8F AA 02 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x000002AA8FA556B0, 992 bytes long.
Data: < E¥ ª ¥ ª > 20 45 A5 8F AA 02 00 00 00 09 A5 8F AA 02 00 00
{83} normal block at 0x000002AA8FA50C00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x000002AA8FA4DAB0, 16 bytes long.
Data: <P£ ª > 50 C2 A3 8F AA 02 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000002AA8FA3C250, 40 bytes long.
Data: <°Ú¤ ª ¥ ª > B0 DA A4 8F AA 02 00 00 00 0C A5 8F AA 02 00 00
{60} normal block at 0x000002AA8FA4DA60, 16 bytes long.
Data: < êD’ö > 80 EA 44 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002AA8FA4D880, 16 bytes long.
Data: <@éD’ö > 40 E9 44 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002AA8FA4CCF0, 16 bytes long.
Data: <øWA’ö > F8 57 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002AA8FA4CB60, 16 bytes long.
Data: <ØWA’ö > D8 57 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002AA8FA4D4C0, 16 bytes long.
Data: <P A’ö > 50 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002AA8FA4CD40, 16 bytes long.
Data: <0 A’ö > 30 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002AA8FA4D6A0, 16 bytes long.
Data: <à A’ö > E0 02 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002AA8FA4D010, 16 bytes long.
Data: < A’ö > 10 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000002AA8FA4D470, 16 bytes long.
Data: <p A’ö > 70 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x000002AA8FA4D1A0, 16 bytes long.
Data: < À?’ö > 18 C0 3F 92 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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