Task 38619000
| Name | hif2a_2_A20_A33_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND1485_0 |
| Workunit | 31570411 |
| Created | 18 Apr 2026, 17:44:47 UTC |
| Sent | 18 Apr 2026, 17:45:02 UTC |
| Report deadline | 23 Apr 2026, 17:45:02 UTC |
| Received | 18 Apr 2026, 19:39:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649121 |
| Run time | 1 hours 43 min 42 sec |
| CPU time | 1 hours 43 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,233.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 462.14 MB |
| Peak swap size | 11.10 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:56:28 (18480): wrapper (7.9.26016): starting
10:56:28 (18480): 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
10:56:29 (18480): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:56:29 (18480): 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\14\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\14\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
12:38:31 (18480): C:/Windows/system32/cmd.exe exited; CPU time 6222.000000
12:38:31 (18480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 138198655 bytes.
Dumping objects ->
{3835288} normal block at 0x000002051FAEBFB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835277} normal block at 0x000002051FAEC4F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000002051FAEBC30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835255} normal block at 0x000002051FAEC020, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000002051FAEC640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835213} normal block at 0x0000020521850500, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835200} normal block at 0x000002051FAC0780, 8 bytes long.
Data: < õ > 00 00 F5 1F 05 02 00 00
{3833967} normal block at 0x000002051FAC0730, 8 bytes long.
Data: < ÖŠ! > 90 D6 8A 21 05 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002051FAB3C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002051FAB0800, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002051FAC8C90, 16 bytes long.
Data: < ¬ > 88 99 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002051FAC93C0, 16 bytes long.
Data: <` ¬ > 60 99 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002051FAC3420, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002051FAC9050, 16 bytes long.
Data: <8 ¬ > 38 99 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002051FAC8AB0, 16 bytes long.
Data: < ¬ > 10 99 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002051FAC9140, 16 bytes long.
Data: <è ¬ > E8 98 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002051FAC8F10, 16 bytes long.
Data: <À ¬ > C0 98 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002051FAC5170, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002051FAC8A60, 16 bytes long.
Data: <(/« > 28 2F AB 1F 05 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002051FAC3120, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002051FAC95F0, 16 bytes long.
Data: < /« > 00 2F AB 1F 05 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002051FAC9320, 16 bytes long.
Data: <Ø.« > D8 2E AB 1F 05 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002051FAC8A10, 16 bytes long.
Data: <°.« > B0 2E AB 1F 05 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002051FAC8FB0, 16 bytes long.
Data: < .« > 88 2E AB 1F 05 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002051FAC89C0, 16 bytes long.
Data: <`.« > 60 2E AB 1F 05 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002051FAC8F60, 16 bytes long.
Data: <8.« > 38 2E AB 1F 05 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002051FAC2E20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002051FAC87E0, 16 bytes long.
Data: < .« > 10 2E AB 1F 05 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002051FAB2E10, 320 bytes long.
Data: <à‡¬ .¬ > E0 87 AC 1F 05 02 00 00 20 2E AC 1F 05 02 00 00
{279} normal block at 0x000002051FAC9370, 16 bytes long.
Data: <  ¬ > A0 98 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002051FAC9460, 16 bytes long.
Data: <x ¬ > 78 98 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002051FAC2F40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002051FAC9000, 16 bytes long.
Data: <P ¬ > 50 98 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002051FAC2D60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002051FAC8970, 16 bytes long.
Data: < —¬ > 98 97 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002051FAC8EC0, 16 bytes long.
Data: <p—¬ > 70 97 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002051FAC9280, 16 bytes long.
Data: <H—¬ > 48 97 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002051FAC9190, 16 bytes long.
Data: < —¬ > 20 97 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002051FAC8BA0, 16 bytes long.
Data: <ø–¬ > F8 96 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002051FAC8E70, 16 bytes long.
Data: <Ж¬ > D0 96 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002051FAC8E20, 16 bytes long.
Data: < Q¬ > 00 51 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002051FAC5100, 40 bytes long.
Data: < Ž¬ …! > 20 8E AC 1F 05 02 00 00 00 05 85 21 05 02 00 00
{265} normal block at 0x000002051FAC86F0, 16 bytes long.
Data: <°–¬ > B0 96 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002051FAC8DD0, 16 bytes long.
Data: < –¬ > 88 96 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002051FAC3300, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002051FAC8B50, 16 bytes long.
Data: <`–¬ > 60 96 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002051FAC9660, 992 bytes long.
Data: <P‹¬ 3¬ > 50 8B AC 1F 05 02 00 00 00 33 AC 1F 05 02 00 00
{97} normal block at 0x000002051FAC2EE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002051FABF970, 16 bytes long.
Data: < P¬ > 90 50 AC 1F 05 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002051FAC5090, 40 bytes long.
Data: <pù« à.¬ > 70 F9 AB 1F 05 02 00 00 E0 2E AC 1F 05 02 00 00
{74} normal block at 0x000002051FAC0550, 16 bytes long.
Data: < êå ö > 80 EA E5 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002051FAC0640, 16 bytes long.
Data: <@éå ö > 40 E9 E5 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002051FAC0230, 16 bytes long.
Data: <øWâ ö > F8 57 E2 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002051FAC01E0, 16 bytes long.
Data: <ØWâ ö > D8 57 E2 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002051FAC0190, 16 bytes long.
Data: <P â ö > 50 04 E2 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002051FABFB00, 16 bytes long.
Data: <0 â ö > 30 04 E2 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002051FAC0140, 16 bytes long.
Data: <à â ö > E0 02 E2 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002051FAC0460, 16 bytes long.
Data: < â ö > 10 04 E2 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002051FAC0370, 16 bytes long.
Data: <p â ö > 70 04 E2 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002051FABFDD0, 16 bytes long.
Data: < Àà ö > 18 C0 E0 17 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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