Task 38621198
| Name | p38_2_A26_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND9143_1 |
| Workunit | 31571979 |
| Created | 20 Apr 2026, 7:03:08 UTC |
| Sent | 20 Apr 2026, 7:03:16 UTC |
| Report deadline | 25 Apr 2026, 7:03:16 UTC |
| Received | 20 Apr 2026, 12:34:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627984 |
| Run time | 5 hours 31 min 23 sec |
| CPU time | 5 hours 48 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,104.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.15 MB |
| Peak swap size | 14.32 GB |
| Peak disk usage | 3.34 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
10:05:49 (12684): wrapper (7.9.26016): starting
10:05:49 (12684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
10:05:52 (12684): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:05:52 (12684): 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\76\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\76\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
15:33:39 (12684): C:/Windows/system32/cmd.exe exited; CPU time 20931.687500
15:33:39 (12684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 267182679 bytes.
Dumping objects ->
{3835297} normal block at 0x00000181C0751A60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x00000181C07519F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x00000181C0751590, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835264} normal block at 0x00000181C0751670, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x00000181C07516E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835222} normal block at 0x00000181C0A14E40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x00000181C0A71530, 180 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) : {3835208} normal block at 0x00000181BEC51310, 8 bytes long.
Data: < vÀ > 00 00 76 C0 81 01 00 00
{3834567} normal block at 0x00000181C0A71F80, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x00000181BEC51A40, 8 bytes long.
Data: <ð)ž > F0 29 C5 BE 81 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000181BEC51ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000181BEC3AE80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x00000181BEC47660, 16 bytes long.
Data: <82ž > 38 32 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000181BEC472A0, 16 bytes long.
Data: < 2ž > 10 32 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000181BEC4E110, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x00000181BEC47250, 16 bytes long.
Data: <è1ž > E8 31 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000181BEC475C0, 16 bytes long.
Data: <À1ž > C0 31 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000181BEC473E0, 16 bytes long.
Data: < 1ž > 98 31 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000181BEC47200, 16 bytes long.
Data: <p1ž > 70 31 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000181BEC4B8C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x00000181BEC470C0, 16 bytes long.
Data: < Êþ > 18 CA C3 BE 81 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000181BEC4DB10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x00000181BEC47480, 16 bytes long.
Data: <ðÉþ > F0 C9 C3 BE 81 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000181BEC47070, 16 bytes long.
Data: <ÈÉþ > C8 C9 C3 BE 81 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000181BEC47700, 16 bytes long.
Data: < Éþ > A0 C9 C3 BE 81 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000181BEC47020, 16 bytes long.
Data: <xÉþ > 78 C9 C3 BE 81 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000181BEC514A0, 16 bytes long.
Data: <PÉþ > 50 C9 C3 BE 81 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000181BEC51450, 16 bytes long.
Data: <(Éþ > 28 C9 C3 BE 81 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000181BEC4DBD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x00000181BEC51400, 16 bytes long.
Data: < Éþ > 00 C9 C3 BE 81 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000181BEC3C900, 320 bytes long.
Data: < ž ÐÛľ > 00 14 C5 BE 81 01 00 00 D0 DB C4 BE 81 01 00 00
{267} normal block at 0x00000181BEC519F0, 16 bytes long.
Data: <P1ž > 50 31 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000181BEC519A0, 16 bytes long.
Data: <(1ž > 28 31 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000181BEC4DFF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x00000181BEC51950, 16 bytes long.
Data: < 1ž > 00 31 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000181BEC4D9F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x00000181BEC51630, 16 bytes long.
Data: <H0ž > 48 30 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000181BEC51770, 16 bytes long.
Data: < 0ž > 20 30 C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000181BEC51590, 16 bytes long.
Data: <ø/ž > F8 2F C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000181BEC51720, 16 bytes long.
Data: <Ð/ž > D0 2F C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000181BEC517C0, 16 bytes long.
Data: <¨/ž > A8 2F C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000181BEC51860, 16 bytes long.
Data: <€/ž > 80 2F C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000181BEC514F0, 16 bytes long.
Data: <0 ľ > 30 B9 C4 BE 81 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000181BEC4B930, 40 bytes long.
Data: <𠞁 @N¡À > F0 14 C5 BE 81 01 00 00 40 4E A1 C0 81 01 00 00
{253} normal block at 0x00000181BEC51360, 16 bytes long.
Data: <`/ž > 60 2F C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000181BEC518B0, 16 bytes long.
Data: <8/ž > 38 2F C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000181BEC4E3B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x00000181BEC51810, 16 bytes long.
Data: < /ž > 10 2F C5 BE 81 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x00000181BEC52F10, 992 bytes long.
Data: < ž °ãľ > 10 18 C5 BE 81 01 00 00 B0 E3 C4 BE 81 01 00 00
{85} normal block at 0x00000181BEC4E230, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x00000181BEC47430, 16 bytes long.
Data: <`»Ä¾ > 60 BB C4 BE 81 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x00000181BEC4BB60, 40 bytes long.
Data: <0tľ 0⾁ > 30 74 C4 BE 81 01 00 00 30 E2 C4 BE 81 01 00 00
{62} normal block at 0x00000181BEC46F80, 16 bytes long.
Data: <ېwۚ > 80 EA 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000181BEC472F0, 16 bytes long.
Data: <@éw€ö > 40 E9 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000181BEC47610, 16 bytes long.
Data: <øWt€ö > F8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000181BEC47160, 16 bytes long.
Data: <ØWt€ö > D8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000181BEC47570, 16 bytes long.
Data: <P t€ö > 50 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000181BEC46D50, 16 bytes long.
Data: <0 t€ö > 30 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000181BEC46CB0, 16 bytes long.
Data: <à t€ö > E0 02 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000181BEC47520, 16 bytes long.
Data: < t€ö > 10 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000181BEC47390, 16 bytes long.
Data: <p t€ö > 70 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000181BEC46F30, 16 bytes long.
Data: < Àr€ö > 18 C0 72 80 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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