Task 38617306
| Name | hif2a_2_A20_A33_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND6353_0 |
| Workunit | 31569000 |
| Created | 18 Apr 2026, 3:17:14 UTC |
| Sent | 18 Apr 2026, 3:17:17 UTC |
| Report deadline | 23 Apr 2026, 3:17:17 UTC |
| Received | 18 Apr 2026, 21:55:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630189 |
| Run time | 2 hours 3 min 32 sec |
| CPU time | 1 hours 42 min 25 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 106,066.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 496.59 MB |
| Peak swap size | 12.91 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:32:11 (76472): wrapper (7.9.26016): starting
21:32:11 (76472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
21:32:12 (76472): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:32:12 (76472): 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\0\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\0\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.
15:25:10 (36400): wrapper (7.9.26016): starting
15:25:10 (36400): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:55:01 (36400): C:/Windows/system32/cmd.exe exited; CPU time 1547.640625
15:55:01 (36400): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 46942912 bytes.
Dumping objects ->
{1646} normal block at 0x0000020683F461F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1635} normal block at 0x0000020683F46180, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1624} normal block at 0x0000020683F463B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1613} normal block at 0x0000020683F46110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1602} normal block at 0x0000020683F45FC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1571} normal block at 0x0000020683F32900, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x0000020683F38B50, 140 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) : {1557} normal block at 0x0000020683F4A630, 8 bytes long.
Data: < 4 > 00 00 34 84 06 02 00 00
{931} normal block at 0x0000020683F349E0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{316} normal block at 0x0000020683F4A270, 8 bytes long.
Data: < > D0 AE F4 83 06 02 00 00
{307} normal block at 0x0000020683F36890, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x0000020683F4A9A0, 16 bytes long.
Data: < > D8 AD F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000020683F49BE0, 16 bytes long.
Data: < > B0 AD F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000020683F44310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x0000020683F4A7C0, 16 bytes long.
Data: < > 88 AD F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000020683F4A360, 16 bytes long.
Data: <` > 60 AD F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020683F49D20, 16 bytes long.
Data: <8 > 38 AD F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000020683F49E60, 16 bytes long.
Data: < > 10 AD F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020683F465E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x0000020683F49CD0, 16 bytes long.
Data: <hF > 68 46 F3 83 06 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020683F443D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x0000020683F49B40, 16 bytes long.
Data: <@F > 40 46 F3 83 06 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020683F49C80, 16 bytes long.
Data: < F > 18 46 F3 83 06 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020683F4A950, 16 bytes long.
Data: < E > F0 45 F3 83 06 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020683F4A900, 16 bytes long.
Data: < E > C8 45 F3 83 06 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020683F4A450, 16 bytes long.
Data: < E > A0 45 F3 83 06 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020683F49C30, 16 bytes long.
Data: <xE > 78 45 F3 83 06 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020683F43F50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x0000020683F4A310, 16 bytes long.
Data: <PE > 50 45 F3 83 06 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020683F34550, 320 bytes long.
Data: < P? > 10 A3 F4 83 06 02 00 00 50 3F F4 83 06 02 00 00
{286} normal block at 0x0000020683F4A180, 16 bytes long.
Data: < > F0 AC F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020683F49B90, 16 bytes long.
Data: < > C8 AC F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020683F44790, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x0000020683F4A770, 16 bytes long.
Data: < > A0 AC F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020683F44370, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x0000020683F4A040, 16 bytes long.
Data: < > E8 AB F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020683F49FF0, 16 bytes long.
Data: < > C0 AB F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020683F4A130, 16 bytes long.
Data: < > 98 AB F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020683F49AF0, 16 bytes long.
Data: <p > 70 AB F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020683F4A5E0, 16 bytes long.
Data: <H > 48 AB F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020683F49E10, 16 bytes long.
Data: < > 20 AB F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020683F4A2C0, 16 bytes long.
Data: < d > 20 64 F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020683F46420, 40 bytes long.
Data: < ) > C0 A2 F4 83 06 02 00 00 00 29 F3 83 06 02 00 00
{272} normal block at 0x0000020683F4A720, 16 bytes long.
Data: < > 00 AB F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020683F4A6D0, 16 bytes long.
Data: < > D8 AA F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020683F43EF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x0000020683F49DC0, 16 bytes long.
Data: < > B0 AA F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020683F4AAB0, 992 bytes long.
Data: < > > C0 9D F4 83 06 02 00 00 F0 3E F4 83 06 02 00 00
{104} normal block at 0x0000020683F43E90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x0000020683F3E670, 16 bytes long.
Data: <@c > 40 63 F4 83 06 02 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x0000020683F46340, 40 bytes long.
Data: <p > > 70 E6 F3 83 06 02 00 00 90 3E F4 83 06 02 00 00
{81} normal block at 0x0000020683F3E800, 16 bytes long.
Data: < > 80 EA 92 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000020683F3E350, 16 bytes long.
Data: <@ > 40 E9 92 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000020683F3E2B0, 16 bytes long.
Data: < W > F8 57 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000020683F3EDA0, 16 bytes long.
Data: < W > D8 57 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000020683F3E260, 16 bytes long.
Data: <P > 50 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000020683F3E940, 16 bytes long.
Data: <0 > 30 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000020683F3E030, 16 bytes long.
Data: < > E0 02 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020683F3E210, 16 bytes long.
Data: < > 10 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020683F3E170, 16 bytes long.
Data: <p > 70 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020683F3ED50, 16 bytes long.
Data: < > 18 C0 8D B2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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