Task 38615804
| Name | p38_2_A21_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND9825_1 |
| Workunit | 31567758 |
| Created | 17 Apr 2026, 17:24:33 UTC |
| Sent | 17 Apr 2026, 17:39:07 UTC |
| Report deadline | 22 Apr 2026, 17:39:07 UTC |
| Received | 18 Apr 2026, 0:48:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649780 |
| Run time | 7 hours 3 min 16 sec |
| CPU time | 6 hours 5 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,006.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.86 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:46:09 (22460): wrapper (7.9.26016): starting
13:46:09 (22460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
run.bat
run.sh
13:46:10 (22460): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:46:10 (22460): 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
20:48:27 (22460): C:/Windows/system32/cmd.exe exited; CPU time 21953.328125
20:48:27 (22460): 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: 390270425 bytes.
Dumping objects ->
{3835478} normal block at 0x000001D69D116B20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x000001D69B393FA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835456} normal block at 0x000001D69B393F30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835445} normal block at 0x000001D69B393EC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835434} normal block at 0x000001D69B3945C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835403} normal block at 0x000001D69D0C92B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835392} normal block at 0x000001D69D0DE050, 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) : {3835389} normal block at 0x000001D69B38D460, 8 bytes long.
Data: < 4›Ö > 00 00 34 9B D6 01 00 00
{3834662} normal block at 0x000001D69D0DE1B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001D69B38CDD0, 8 bytes long.
Data: <0áýœÖ > 30 E1 FD 9C D6 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D69B381420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D69B37C450, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001D69B395390, 16 bytes long.
Data: <¸]9›Ö > B8 5D 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D69B3955C0, 16 bytes long.
Data: < ]9›Ö > 90 5D 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D69B3907B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001D69B394E40, 16 bytes long.
Data: <h]9›Ö > 68 5D 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D69B395520, 16 bytes long.
Data: <@]9›Ö > 40 5D 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D69B3952F0, 16 bytes long.
Data: < ]9›Ö > 18 5D 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D69B394D50, 16 bytes long.
Data: <ð\9›Ö > F0 5C 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D69B394010, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001D69B395890, 16 bytes long.
Data: <øû7›Ö > F8 FB 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D69B390A50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001D69B395980, 16 bytes long.
Data: <Ðû7›Ö > D0 FB 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D69B3954D0, 16 bytes long.
Data: <¨û7›Ö > A8 FB 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D69B395840, 16 bytes long.
Data: < û7›Ö > 80 FB 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D69B395660, 16 bytes long.
Data: <Xû7›Ö > 58 FB 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D69B394D00, 16 bytes long.
Data: <0û7›Ö > 30 FB 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D69B395430, 16 bytes long.
Data: < û7›Ö > 08 FB 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D69B390450, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{275} normal block at 0x000001D69B395930, 16 bytes long.
Data: <àú7›Ö > E0 FA 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D69B37FAE0, 320 bytes long.
Data: <0Y9›Ö P 9›Ö > 30 59 39 9B D6 01 00 00 50 04 39 9B D6 01 00 00
{273} normal block at 0x000001D69B394DF0, 16 bytes long.
Data: <Ð\9›Ö > D0 5C 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D69B3950C0, 16 bytes long.
Data: <¨\9›Ö > A8 5C 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D69B3904B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001D69B395700, 16 bytes long.
Data: < \9›Ö > 80 5C 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D69B38FDF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001D69B394BC0, 16 bytes long.
Data: <È[9›Ö > C8 5B 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D69B394B70, 16 bytes long.
Data: < [9›Ö > A0 5B 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D69B395070, 16 bytes long.
Data: <x[9›Ö > 78 5B 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D69B3957F0, 16 bytes long.
Data: <P[9›Ö > 50 5B 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D69B395480, 16 bytes long.
Data: <([9›Ö > 28 5B 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D69B395200, 16 bytes long.
Data: < [9›Ö > 00 5B 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D69B394C10, 16 bytes long.
Data: < @9›Ö > 80 40 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D69B394080, 40 bytes long.
Data: < L9›Ö °’ Ö > 10 4C 39 9B D6 01 00 00 B0 92 0C 9D D6 01 00 00
{259} normal block at 0x000001D69B395750, 16 bytes long.
Data: <àZ9›Ö > E0 5A 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D69B3953E0, 16 bytes long.
Data: <¸Z9›Ö > B8 5A 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D69B390B70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001D69B394AD0, 16 bytes long.
Data: < Z9›Ö > 90 5A 39 9B D6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D69B395A90, 992 bytes long.
Data: <ÐJ9›Ö p 9›Ö > D0 4A 39 9B D6 01 00 00 70 0B 39 9B D6 01 00 00
{91} normal block at 0x000001D69B390930, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001D69B38D500, 16 bytes long.
Data: <@ï7›Ö > 40 EF 37 9B D6 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001D69B37EF40, 40 bytes long.
Data: < Õ8›Ö 0 9›Ö > 00 D5 38 9B D6 01 00 00 30 09 39 9B D6 01 00 00
{68} normal block at 0x000001D69B38CE20, 16 bytes long.
Data: < 꺗ö > 80 EA BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D69B38D640, 16 bytes long.
Data: <@麗ö > 40 E9 BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D69B38CAB0, 16 bytes long.
Data: <øW·—ö > F8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D69B38CD80, 16 bytes long.
Data: <ØW·—ö > D8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D69B38CE70, 16 bytes long.
Data: <P ·—ö > 50 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D69B38D410, 16 bytes long.
Data: <0 ·—ö > 30 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D69B38C740, 16 bytes long.
Data: <à ·—ö > E0 02 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D69B38C7E0, 16 bytes long.
Data: < ·—ö > 10 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D69B38C790, 16 bytes long.
Data: <p ·—ö > 70 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D69B38CC90, 16 bytes long.
Data: < ˵њ > 18 C0 B5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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