Task 38625518
| Name | p38_2_A04_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND7263_1 |
| Workunit | 31570517 |
| Created | 23 Apr 2026, 18:50:29 UTC |
| Sent | 23 Apr 2026, 18:50:31 UTC |
| Report deadline | 28 Apr 2026, 18:50:31 UTC |
| Received | 24 Apr 2026, 2:23:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 580989 |
| Run time | 4 hours 10 min 1 sec |
| CPU time | 4 hours 3 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,243.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.32 MB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 3.59 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:13:39 (35772): wrapper (7.9.26016): starting
00:13:39 (35772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
00:13:40 (35772): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:13:40 (35772): 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\3\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\3\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
04:22:50 (35772): C:/Windows/system32/cmd.exe exited; CPU time 14618.578125
04:22:50 (35772): 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: 178782483 bytes.
Dumping objects ->
{3835250} normal block at 0x000001D50DA81250, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x000001D50DA81640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x000001D50DA807D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835217} normal block at 0x000001D50DA80D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001D50DA80D10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835175} normal block at 0x000001D50DB75650, 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) : {3835162} normal block at 0x000001D50BE98380, 8 bytes long.
Data: < ç Õ > 00 00 E7 0B D5 01 00 00
{3833957} normal block at 0x000001D50BE97BB0, 8 bytes long.
Data: <à%½ Õ > E0 25 BD 0D D5 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D50BEA2540, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D50BE8AE10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001D50BEA3580, 16 bytes long.
Data: <hHê Õ > 68 48 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D50BEA4430, 16 bytes long.
Data: <@Hê Õ > 40 48 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D50BE9DF60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001D50BEA42A0, 16 bytes long.
Data: < Hê Õ > 18 48 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D50BEA3850, 16 bytes long.
Data: <ðGê Õ > F0 47 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D50BEA4250, 16 bytes long.
Data: <ÈGê Õ > C8 47 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D50BEA40C0, 16 bytes long.
Data: < Gê Õ > A0 47 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D50BE9C6D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001D50BEA3FD0, 16 bytes long.
Data: < 4ê Õ > 18 34 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D50BE9DBA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001D50BEA43E0, 16 bytes long.
Data: <ð3ê Õ > F0 33 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D50BEA3DF0, 16 bytes long.
Data: <È3ê Õ > C8 33 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D50BEA3C10, 16 bytes long.
Data: < 3ê Õ > A0 33 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D50BEA3800, 16 bytes long.
Data: <x3ê Õ > 78 33 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D50BEA38A0, 16 bytes long.
Data: <P3ê Õ > 50 33 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D50BEA4160, 16 bytes long.
Data: <(3ê Õ > 28 33 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D50BE9E200, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001D50BEA3DA0, 16 bytes long.
Data: < 3ê Õ > 00 33 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D50BEA3300, 320 bytes long.
Data: < =ê Õ âé Õ > A0 3D EA 0B D5 01 00 00 00 E2 E9 0B D5 01 00 00
{274} normal block at 0x000001D50BEA3B20, 16 bytes long.
Data: < Gê Õ > 80 47 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D50BEA3B70, 16 bytes long.
Data: <XGê Õ > 58 47 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D50BE9DE40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001D50BEA3AD0, 16 bytes long.
Data: <0Gê Õ > 30 47 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D50BE9E680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001D50BEA3A80, 16 bytes long.
Data: <xFê Õ > 78 46 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D50BEA3F30, 16 bytes long.
Data: <PFê Õ > 50 46 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D50BEA4390, 16 bytes long.
Data: <(Fê Õ > 28 46 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D50BEA3A30, 16 bytes long.
Data: < Fê Õ > 00 46 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D50BEA4200, 16 bytes long.
Data: <ØEê Õ > D8 45 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D50BEA44D0, 16 bytes long.
Data: <°Eê Õ > B0 45 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D50BEA37B0, 16 bytes long.
Data: <`Æé Õ > 60 C6 E9 0B D5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D50BE9C660, 40 bytes long.
Data: <°7ê Õ PV· Õ > B0 37 EA 0B D5 01 00 00 50 56 B7 0D D5 01 00 00
{260} normal block at 0x000001D50BEA3760, 16 bytes long.
Data: < Eê Õ > 90 45 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D50BEA41B0, 16 bytes long.
Data: <hEê Õ > 68 45 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D50BE9E4A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001D50BEA3E90, 16 bytes long.
Data: <@Eê Õ > 40 45 EA 0B D5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D50BEA4540, 992 bytes long.
Data: < >ê Õ  äé Õ > 90 3E EA 0B D5 01 00 00 A0 E4 E9 0B D5 01 00 00
{92} normal block at 0x000001D50BE9E740, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001D50BE98470, 16 bytes long.
Data: <ðÅé Õ > F0 C5 E9 0B D5 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001D50BE9C5F0, 40 bytes long.
Data: <p„é Õ @çé Õ > 70 84 E9 0B D5 01 00 00 40 E7 E9 0B D5 01 00 00
{69} normal block at 0x000001D50BE97840, 16 bytes long.
Data: < ê »ö > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D50BE97890, 16 bytes long.
Data: <@é »ö > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D50BE977F0, 16 bytes long.
Data: <øW »ö > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D50BE981F0, 16 bytes long.
Data: <ØW »ö > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D50BE977A0, 16 bytes long.
Data: <P »ö > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D50BE97B60, 16 bytes long.
Data: <0 »ö > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D50BE98420, 16 bytes long.
Data: <à »ö > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D50BE98100, 16 bytes long.
Data: < »ö > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D50BE97E80, 16 bytes long.
Data: <p »ö > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D50BE976B0, 16 bytes long.
Data: < À »ö > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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