Task 38628296
| Name | p38_2_A09_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND2040_1 |
| Workunit | 31577949 |
| Created | 24 Apr 2026, 17:31:39 UTC |
| Sent | 24 Apr 2026, 17:31:56 UTC |
| Report deadline | 29 Apr 2026, 17:31:56 UTC |
| Received | 24 Apr 2026, 21:51:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651969 |
| Run time | 2 hours 44 min 34 sec |
| CPU time | 2 hours 44 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 56,286.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.98 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:09:21 (54604): wrapper (7.9.26016): starting
21:09:21 (54604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
21:09:22 (54604): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:09:22 (54604): 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\5\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\5\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
23:50:33 (54604): C:/Windows/system32/cmd.exe exited; CPU time 9874.062500
23:50:33 (54604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 164318466 bytes.
Dumping objects ->
{3835562} normal block at 0x000001DCDDA7A590, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835551} normal block at 0x000001DCDDA7AFA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835540} normal block at 0x000001DCDDA7AC20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835529} normal block at 0x000001DCDDA7AAD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835518} normal block at 0x000001DCDDA550A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835487} normal block at 0x000001DCDF875F10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835476} normal block at 0x000001DCDF88E7B0, 85 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) : {3835473} normal block at 0x000001DCDDA4D670, 8 bytes long.
Data: < ÞÜ > 00 00 0F DE DC 01 00 00
{3834694} normal block at 0x000001DCDF88E2B0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000001DCDDA4DF80, 8 bytes long.
Data: <°è²ÝÜ > B0 E8 B2 DD DC 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001DCDDA41330, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001DCDDA42270, 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 0x000001DCDDA56460, 16 bytes long.
Data: <Èj¥ÝÜ > C8 6A A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DCDDA56410, 16 bytes long.
Data: < j¥ÝÜ > A0 6A A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DCDDA51650, 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 0x000001DCDDA56370, 16 bytes long.
Data: <xj¥ÝÜ > 78 6A A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DCDDA55F60, 16 bytes long.
Data: <Pj¥ÝÜ > 50 6A A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DCDDA55E70, 16 bytes long.
Data: <(j¥ÝÜ > 28 6A A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DCDDA55830, 16 bytes long.
Data: < j¥ÝÜ > 00 6A A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DCDDA54EE0, 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 0x000001DCDDA560F0, 16 bytes long.
Data: <X ¤ÝÜ > 58 19 A4 DD DC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DCDDA51BF0, 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 0x000001DCDDA55DD0, 16 bytes long.
Data: <0 ¤ÝÜ > 30 19 A4 DD DC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DCDDA55C90, 16 bytes long.
Data: < ¤ÝÜ > 08 19 A4 DD DC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DCDDA55EC0, 16 bytes long.
Data: <à ¤ÝÜ > E0 18 A4 DD DC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DCDDA55F10, 16 bytes long.
Data: <¸ ¤ÝÜ > B8 18 A4 DD DC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DCDDA55C40, 16 bytes long.
Data: < ¤ÝÜ > 90 18 A4 DD DC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DCDDA55AB0, 16 bytes long.
Data: <h ¤ÝÜ > 68 18 A4 DD DC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DCDDA51890, 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 0x000001DCDDA56550, 16 bytes long.
Data: <@ ¤ÝÜ > 40 18 A4 DD DC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DCDDA41840, 320 bytes long.
Data: <Pe¥ÝÜ ¥ÝÜ > 50 65 A5 DD DC 01 00 00 90 18 A5 DD DC 01 00 00
{279} normal block at 0x000001DCDDA562D0, 16 bytes long.
Data: <ài¥ÝÜ > E0 69 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DCDDA56280, 16 bytes long.
Data: <¸i¥ÝÜ > B8 69 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DCDDA517D0, 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 0x000001DCDDA55A10, 16 bytes long.
Data: < i¥ÝÜ > 90 69 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DCDDA51050, 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 0x000001DCDDA56190, 16 bytes long.
Data: <Øh¥ÝÜ > D8 68 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DCDDA55970, 16 bytes long.
Data: <°h¥ÝÜ > B0 68 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DCDDA566E0, 16 bytes long.
Data: < h¥ÝÜ > 88 68 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DCDDA557E0, 16 bytes long.
Data: <`h¥ÝÜ > 60 68 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DCDDA55920, 16 bytes long.
Data: <8h¥ÝÜ > 38 68 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DCDDA55FB0, 16 bytes long.
Data: < h¥ÝÜ > 10 68 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DCDDA56730, 16 bytes long.
Data: < N¥ÝÜ > 00 4E A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DCDDA54E00, 40 bytes long.
Data: <0g¥ÝÜ _‡ßÜ > 30 67 A5 DD DC 01 00 00 10 5F 87 DF DC 01 00 00
{265} normal block at 0x000001DCDDA56230, 16 bytes long.
Data: <ðg¥ÝÜ > F0 67 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DCDDA55B50, 16 bytes long.
Data: <Èg¥ÝÜ > C8 67 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DCDDA518F0, 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 0x000001DCDDA55BF0, 16 bytes long.
Data: < g¥ÝÜ > A0 67 A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DCDDA567A0, 992 bytes long.
Data: <ð[¥ÝÜ ð ¥ÝÜ > F0 5B A5 DD DC 01 00 00 F0 18 A5 DD DC 01 00 00
{97} normal block at 0x000001DCDDA51A10, 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 0x000001DCDDA4D530, 16 bytes long.
Data: <ÀO¥ÝÜ > C0 4F A5 DD DC 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001DCDDA54FC0, 40 bytes long.
Data: <0Õ¤ÝÜ ¥ÝÜ > 30 D5 A4 DD DC 01 00 00 10 1A A5 DD DC 01 00 00
{74} normal block at 0x000001DCDDA4DE90, 16 bytes long.
Data: < ê`Þ÷ > 80 EA 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DCDDA4D440, 16 bytes long.
Data: <@é`Þ÷ > 40 E9 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DCDDA4D300, 16 bytes long.
Data: <øW]Þ÷ > F8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DCDDA4DC10, 16 bytes long.
Data: <ØW]Þ÷ > D8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DCDDA4D800, 16 bytes long.
Data: <P ]Þ÷ > 50 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DCDDA4E0C0, 16 bytes long.
Data: <0 ]Þ÷ > 30 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DCDDA4E020, 16 bytes long.
Data: <à ]Þ÷ > E0 02 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DCDDA4DBC0, 16 bytes long.
Data: < ]Þ÷ > 10 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DCDDA4D7B0, 16 bytes long.
Data: <p ]Þ÷ > 70 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DCDDA4D2B0, 16 bytes long.
Data: < À[Þ÷ > 18 C0 5B DE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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