Task 38613254
| Name | hif2a_A27_A12_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND1912_0 |
| Workunit | 31565768 |
| Created | 16 Apr 2026, 17:50:52 UTC |
| Sent | 16 Apr 2026, 17:50:56 UTC |
| Report deadline | 21 Apr 2026, 17:50:56 UTC |
| Received | 16 Apr 2026, 20:45:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 541853 |
| Run time | 2 hours 46 min 9 sec |
| CPU time | 2 hours 37 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,934.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 456.66 MB |
| Peak swap size | 3.50 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:00:16 (18088): wrapper (7.9.26016): starting
20:00:16 (18088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
20:00:17 (18088): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:00:17 (18088): 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 'D:\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 'D:\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.
tar: run.log: file changed as we read it
22:45:06 (18088): C:/Windows/system32/cmd.exe exited; CPU time 9439.437500
22:45:06 (18088): 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: 220769493 bytes.
Dumping objects ->
{3835489} normal block at 0x0000018CAC4F1330, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x0000018CAC4F0A70, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x0000018CAC4F0E60, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835456} normal block at 0x0000018CAC4F12C0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835445} normal block at 0x0000018CAC4F0DF0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835414} normal block at 0x0000018CAAAD80B0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x0000018CAAAB49A0, 8 bytes long.
Data: < P¬Œ > 00 00 50 AC 8C 01 00 00
{3833967} normal block at 0x0000018CAAAB4360, 8 bytes long.
Data: <ðåO¬Œ > F0 E5 4F AC 8C 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018CAAAB2B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000018CAAAAE390, 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 0x0000018CAAAB4950, 16 bytes long.
Data: <hQǻΠ> 68 51 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000018CAAAB4400, 16 bytes long.
Data: <@QǻΠ> 40 51 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018CAAAAC310, 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 0x0000018CAAAB4BD0, 16 bytes long.
Data: < QǻΠ> 18 51 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018CAAAB42C0, 16 bytes long.
Data: <ðP«ªŒ > F0 50 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018CAAAB4270, 16 bytes long.
Data: <ÈP«ªŒ > C8 50 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018CAAAB4220, 16 bytes long.
Data: < P«ªŒ > A0 50 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018CAAAAD0C0, 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 0x0000018CAAAB4310, 16 bytes long.
Data: <h;ǻΠ> 68 3B AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018CAAAAC4F0, 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 0x0000018CAAAB41D0, 16 bytes long.
Data: <@;ǻΠ> 40 3B AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018CAAAB43B0, 16 bytes long.
Data: < ;ǻΠ> 18 3B AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018CAAAB4900, 16 bytes long.
Data: <ð:«ªŒ > F0 3A AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018CAAAB4180, 16 bytes long.
Data: <È:«ªŒ > C8 3A AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018CAAAB46D0, 16 bytes long.
Data: < :«ªŒ > A0 3A AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018CAAAB4130, 16 bytes long.
Data: <x:ǻΠ> 78 3A AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018CAAAAC910, 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 0x0000018CAAAB48B0, 16 bytes long.
Data: <P:ǻΠ> 50 3A AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018CAAAB3A50, 320 bytes long.
Data: <°H«ªŒ ɪªŒ > B0 48 AB AA 8C 01 00 00 10 C9 AA AA 8C 01 00 00
{279} normal block at 0x0000018CAAAB4680, 16 bytes long.
Data: < PǻΠ> 80 50 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018CAAAB3E60, 16 bytes long.
Data: <XPǻΠ> 58 50 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018CAAAAC1F0, 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 0x0000018CAAAB40E0, 16 bytes long.
Data: <0PǻΠ> 30 50 AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018CAAAAC010, 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 0x0000018CAAAB4040, 16 bytes long.
Data: <xOǻΠ> 78 4F AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018CAAAB3FA0, 16 bytes long.
Data: <POǻΠ> 50 4F AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018CAAAB4590, 16 bytes long.
Data: <(OǻΠ> 28 4F AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018CAAAB4A40, 16 bytes long.
Data: < OǻΠ> 00 4F AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018CAAAB3F00, 16 bytes long.
Data: <ØN«ªŒ > D8 4E AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018CAAAB47C0, 16 bytes long.
Data: <°N«ªŒ > B0 4E AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018CAAAB44A0, 16 bytes long.
Data: < 뻻Π> 20 CE AA AA 8C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018CAAAACE20, 40 bytes long.
Data: < D«ªŒ ° ­ªŒ > A0 44 AB AA 8C 01 00 00 B0 80 AD AA 8C 01 00 00
{265} normal block at 0x0000018CAAAB4090, 16 bytes long.
Data: < NǻΠ> 90 4E AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018CAAAB3D70, 16 bytes long.
Data: <hNǻΠ> 68 4E AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018CAAAACAF0, 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 0x0000018CAAAB4A90, 16 bytes long.
Data: <@NǻΠ> 40 4E AB AA 8C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018CAAAB4E40, 992 bytes long.
Data: < J«ªŒ ðʪªŒ > 90 4A AB AA 8C 01 00 00 F0 CA AA AA 8C 01 00 00
{97} normal block at 0x0000018CAAAAC730, 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 0x0000018CAAAA70F0, 16 bytes long.
Data: <PЪªŒ > 50 D0 AA AA 8C 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000018CAAAAD050, 40 bytes long.
Data: <ðpªªŒ 0ǪªŒ > F0 70 AA AA 8C 01 00 00 30 C7 AA AA 8C 01 00 00
{74} normal block at 0x0000018CAAAA7820, 16 bytes long.
Data: < êb²÷ > 80 EA 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000018CAAAA7960, 16 bytes long.
Data: <@éb²÷ > 40 E9 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000018CAAAA7A00, 16 bytes long.
Data: <øW_²÷ > F8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000018CAAAA6F10, 16 bytes long.
Data: <ØW_²÷ > D8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018CAAAA71E0, 16 bytes long.
Data: <P _²÷ > 50 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018CAAAA7CD0, 16 bytes long.
Data: <0 _²÷ > 30 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018CAAAA7E10, 16 bytes long.
Data: <à _²÷ > E0 02 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018CAAAA73C0, 16 bytes long.
Data: < _²÷ > 10 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018CAAAA75F0, 16 bytes long.
Data: <p _²÷ > 70 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018CAAAA78C0, 16 bytes long.
Data: < À]²÷ > 18 C0 5D B2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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