Task 38626788
| Name | hif2a_2_A35_A24_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND9382_0 |
| Workunit | 31576835 |
| Created | 24 Apr 2026, 10:09:13 UTC |
| Sent | 24 Apr 2026, 10:09:18 UTC |
| Report deadline | 29 Apr 2026, 10:09:18 UTC |
| Received | 25 Apr 2026, 0:05:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619022 |
| Run time | 4 hours 43 min 34 sec |
| CPU time | 4 hours 43 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,334.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 456.63 MB |
| Peak swap size | 6.62 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:53:48 (15248): wrapper (7.9.26016): starting
11:53:48 (15248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
11:53:50 (15248): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:53:50 (15248): 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
16:59:10 (15248): C:/Windows/system32/cmd.exe exited; CPU time 17014.734375
16:59:10 (15248): 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: 218720057 bytes.
Dumping objects ->
{3835310} normal block at 0x000002284B64C880, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x0000022849A34920, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x0000022849A348B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x0000022849A34840, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x0000022849A347D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000002284B694F70, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000002284B6AF010, 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) : {3835221} normal block at 0x0000022849A2D360, 8 bytes long.
Data: < ÛI( > 00 00 DB 49 28 02 00 00
{3834573} normal block at 0x000002284B6AF4E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000022849A2DD60, 8 bytes long.
Data: <pRoK( > 70 52 6F 4B 28 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022849A21110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022849A22670, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000022849A355C0, 16 bytes long.
Data: <Èf£I( > C8 66 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022849A36100, 16 bytes long.
Data: < f£I( > A0 66 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022849A30C70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000022849A35C00, 16 bytes long.
Data: <xf£I( > 78 66 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022849A35430, 16 bytes long.
Data: <Pf£I( > 50 66 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022849A35D40, 16 bytes long.
Data: <(f£I( > 28 66 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022849A35E80, 16 bytes long.
Data: < f£I( > 00 66 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022849A34BC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000022849A360B0, 16 bytes long.
Data: < ¢I( > 18 07 A2 49 28 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022849A31210, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000022849A357A0, 16 bytes long.
Data: <ð ¢I( > F0 06 A2 49 28 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022849A36060, 16 bytes long.
Data: <È ¢I( > C8 06 A2 49 28 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022849A36330, 16 bytes long.
Data: <  ¢I( > A0 06 A2 49 28 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022849A35610, 16 bytes long.
Data: <x ¢I( > 78 06 A2 49 28 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022849A35480, 16 bytes long.
Data: <P ¢I( > 50 06 A2 49 28 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022849A35520, 16 bytes long.
Data: <( ¢I( > 28 06 A2 49 28 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022849A31390, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000022849A35BB0, 16 bytes long.
Data: < ¢I( > 00 06 A2 49 28 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022849A20600, 320 bytes long.
Data: <°[£I( £I( > B0 5B A3 49 28 02 00 00 90 13 A3 49 28 02 00 00
{275} normal block at 0x0000022849A35D90, 16 bytes long.
Data: <àe£I( > E0 65 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022849A35F70, 16 bytes long.
Data: <¸e£I( > B8 65 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022849A312D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000022849A35930, 16 bytes long.
Data: < e£I( > 90 65 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022849A31030, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000022849A35ED0, 16 bytes long.
Data: <Ød£I( > D8 64 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022849A35700, 16 bytes long.
Data: <°d£I( > B0 64 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022849A35840, 16 bytes long.
Data: < d£I( > 88 64 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022849A358E0, 16 bytes long.
Data: <`d£I( > 60 64 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022849A35570, 16 bytes long.
Data: <8d£I( > 38 64 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022849A356B0, 16 bytes long.
Data: < d£I( > 10 64 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022849A35B10, 16 bytes long.
Data: <0L£I( > 30 4C A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022849A34C30, 40 bytes long.
Data: < [£I( pOiK( > 10 5B A3 49 28 02 00 00 70 4F 69 4B 28 02 00 00
{261} normal block at 0x0000022849A35890, 16 bytes long.
Data: <ðc£I( > F0 63 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022849A35A20, 16 bytes long.
Data: <Èc£I( > C8 63 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022849A310F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000022849A35980, 16 bytes long.
Data: < c£I( > A0 63 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022849A363A0, 992 bytes long.
Data: < Y£I( ð £I( > 80 59 A3 49 28 02 00 00 F0 10 A3 49 28 02 00 00
{93} normal block at 0x0000022849A30A90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000022849A2D8B0, 16 bytes long.
Data: <  £I( > A0 07 A3 49 28 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022849A307A0, 40 bytes long.
Data: <°Ø¢I( £I( > B0 D8 A2 49 28 02 00 00 90 0A A3 49 28 02 00 00
{70} normal block at 0x0000022849A2DC70, 16 bytes long.
Data: < êBÓ÷ > 80 EA 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022849A2D2C0, 16 bytes long.
Data: <@éBÓ÷ > 40 E9 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022849A2D220, 16 bytes long.
Data: <øW?Ó÷ > F8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022849A2D1D0, 16 bytes long.
Data: <ØW?Ó÷ > D8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022849A2D4A0, 16 bytes long.
Data: <P ?Ó÷ > 50 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022849A2DC20, 16 bytes long.
Data: <0 ?Ó÷ > 30 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022849A2D590, 16 bytes long.
Data: <à ?Ó÷ > E0 02 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022849A2DEA0, 16 bytes long.
Data: < ?Ó÷ > 10 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022849A2D270, 16 bytes long.
Data: <p ?Ó÷ > 70 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022849A2D4F0, 16 bytes long.
Data: < À=Ó÷ > 18 C0 3D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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