Task 38620290
| Name | p38_2_A14_A20_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND9723_0 |
| Workunit | 31571538 |
| Created | 19 Apr 2026, 7:30:26 UTC |
| Sent | 19 Apr 2026, 7:30:45 UTC |
| Report deadline | 24 Apr 2026, 7:30:45 UTC |
| Received | 19 Apr 2026, 13:13:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 633950 |
| Run time | 2 hours 49 min 39 sec |
| CPU time | 2 hours 49 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 48,745.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.58 MB |
| Peak swap size | 11.53 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:27:07 (40836): wrapper (7.9.26016): starting
12:27:07 (40836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
12:27:09 (40836): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:27:09 (40836): 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.
tar: run.log: file changed as we read it
15:12:33 (40836): C:/Windows/system32/cmd.exe exited; CPU time 10179.328125
15:12:33 (40836): 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: 217384881 bytes.
Dumping objects ->
{3835460} normal block at 0x00000298666106C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835449} normal block at 0x0000029864985080, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835438} normal block at 0x0000029864985400, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835427} normal block at 0x0000029864985390, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835416} normal block at 0x0000029864985710, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835385} normal block at 0x0000029866689B60, 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) : {3835372} normal block at 0x000002986497DD80, 8 bytes long.
Data: < Õd > 00 00 D5 64 98 02 00 00
{3833959} normal block at 0x000002986497DE20, 8 bytes long.
Data: < Ø–d > 00 D8 96 64 98 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029864970990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029864971D00, 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 0x0000029864986290, 16 bytes long.
Data: <xk d > 78 6B 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029864985A70, 16 bytes long.
Data: <Pk d > 50 6B 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000298649816F0, 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 0x0000029864986380, 16 bytes long.
Data: <(k d > 28 6B 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029864985A20, 16 bytes long.
Data: < k d > 00 6B 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000298649863D0, 16 bytes long.
Data: <Øj d > D8 6A 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029864985E80, 16 bytes long.
Data: <°j d > B0 6A 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029864985630, 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 0x0000029864986650, 16 bytes long.
Data: <(ÿ–d > 28 FF 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000298649815D0, 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 0x0000029864985FC0, 16 bytes long.
Data: < ÿ–d > 00 FF 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029864986600, 16 bytes long.
Data: <Øþ–d > D8 FE 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000298649865B0, 16 bytes long.
Data: <°þ–d > B0 FE 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029864986510, 16 bytes long.
Data: < þ–d > 88 FE 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000298649859D0, 16 bytes long.
Data: <`þ–d > 60 FE 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000298649860B0, 16 bytes long.
Data: <8þ–d > 38 FE 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000298649811B0, 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 0x0000029864986240, 16 bytes long.
Data: < þ–d > 10 FE 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002986496FE10, 320 bytes long.
Data: <@b d ° d > 40 62 98 64 98 02 00 00 B0 11 98 64 98 02 00 00
{275} normal block at 0x0000029864985BB0, 16 bytes long.
Data: < j d > 90 6A 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029864985DE0, 16 bytes long.
Data: <hj d > 68 6A 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000298649819F0, 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 0x0000029864986560, 16 bytes long.
Data: <@j d > 40 6A 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029864981510, 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 0x0000029864985E30, 16 bytes long.
Data: < i d > 88 69 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000298649861F0, 16 bytes long.
Data: <`i d > 60 69 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029864986150, 16 bytes long.
Data: <8i d > 38 69 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029864986420, 16 bytes long.
Data: < i d > 10 69 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000298649867E0, 16 bytes long.
Data: <èh d > E8 68 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000298649864C0, 16 bytes long.
Data: <Àh d > C0 68 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029864985980, 16 bytes long.
Data: <ðP d > F0 50 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000298649850F0, 40 bytes long.
Data: < Y d `›hf > 80 59 98 64 98 02 00 00 60 9B 68 66 98 02 00 00
{261} normal block at 0x0000029864985D90, 16 bytes long.
Data: < h d > A0 68 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029864986740, 16 bytes long.
Data: <xh d > 78 68 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029864981630, 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 0x0000029864985CA0, 16 bytes long.
Data: <Ph d > 50 68 98 64 98 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029864986850, 992 bytes long.
Data: < \ d 0 d > A0 5C 98 64 98 02 00 00 30 16 98 64 98 02 00 00
{93} normal block at 0x0000029864981B10, 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 0x000002986497E140, 16 bytes long.
Data: < å–d > 90 E5 96 64 98 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002986496E590, 40 bytes long.
Data: <@á—d d > 40 E1 97 64 98 02 00 00 10 1B 98 64 98 02 00 00
{70} normal block at 0x000002986497D2E0, 16 bytes long.
Data: < ê ÷ > 80 EA 1C 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002986497E0F0, 16 bytes long.
Data: <@é ÷ > 40 E9 1C 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002986497D6A0, 16 bytes long.
Data: <øW ÷ > F8 57 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002986497DA10, 16 bytes long.
Data: <ØW ÷ > D8 57 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002986497D920, 16 bytes long.
Data: <P ÷ > 50 04 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002986497E0A0, 16 bytes long.
Data: <0 ÷ > 30 04 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002986497D830, 16 bytes long.
Data: <à ÷ > E0 02 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002986497DBF0, 16 bytes long.
Data: < ÷ > 10 04 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002986497D9C0, 16 bytes long.
Data: <p ÷ > 70 04 19 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002986497D600, 16 bytes long.
Data: < À ÷ > 18 C0 17 02 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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