Task 38609105
| Name | p38_A21_A31_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND9182_1 |
| Workunit | 31562195 |
| Created | 14 Apr 2026, 20:58:29 UTC |
| Sent | 14 Apr 2026, 20:58:43 UTC |
| Report deadline | 19 Apr 2026, 20:58:43 UTC |
| Received | 15 Apr 2026, 15:18:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 582876 |
| Run time | 3 hours 39 min 41 sec |
| CPU time | 3 hours 39 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 670.75 MB |
| Peak swap size | 8.39 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:42:48 (4636): wrapper (7.9.26016): starting
13:42:48 (4636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A31_0.pdb
QB_A21_A31_0.xml
QB_A21_A31.inpcrd
QB_A21_A31_input.yaml
QB_A21_A31.pdb
QB_A21_A31.prmtop
QB_A21_A31_sys.xml
run.bat
run.sh
13:42:50 (4636): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:42:50 (4636): 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
17:15:54 (4636): C:/Windows/system32/cmd.exe exited; CPU time 13181.265625
17:15:54 (4636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 211133461 bytes.
Dumping objects ->
{3835248} normal block at 0x000001CB317E7C20, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x000001CB317E7F30, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835226} normal block at 0x000001CB317E8010, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835215} normal block at 0x000001CB2FA35710, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001CB2FA358D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835173} normal block at 0x000001CB31797A00, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835162} normal block at 0x000001CB317E9AE0, 102 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) : {3835159} normal block at 0x000001CB2FA2DE40, 8 bytes long.
Data: < /Ë > 00 00 9D 2F CB 01 00 00
{3834559} normal block at 0x000001CB317E9770, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833978} normal block at 0x000001CB2FA2DA80, 8 bytes long.
Data: <PÒ¡/Ë > 50 D2 A1 2F CB 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CB2FA1F350, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CB2FA212F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001CB2FA35E50, 16 bytes long.
Data: < n£/Ë > 18 6E A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CB2FA36350, 16 bytes long.
Data: <ðm£/Ë > F0 6D A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CB2FA301A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001CB2FA35D10, 16 bytes long.
Data: <Èm£/Ë > C8 6D A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CB2FA363F0, 16 bytes long.
Data: < m£/Ë > A0 6D A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB2FA35BD0, 16 bytes long.
Data: <xm£/Ë > 78 6D A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CB2FA35DB0, 16 bytes long.
Data: <Pm£/Ë > 50 6D A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CB2FA359B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001CB2FA36850, 16 bytes long.
Data: <X ¢/Ë > 58 0E A2 2F CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB2FA30440, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001CB2FA367B0, 16 bytes long.
Data: <0 ¢/Ë > 30 0E A2 2F CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CB2FA36800, 16 bytes long.
Data: < ¢/Ë > 08 0E A2 2F CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CB2FA35E00, 16 bytes long.
Data: <à ¢/Ë > E0 0D A2 2F CB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CB2FA36170, 16 bytes long.
Data: <¸ ¢/Ë > B8 0D A2 2F CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CB2FA36210, 16 bytes long.
Data: < ¢/Ë > 90 0D A2 2F CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CB2FA368F0, 16 bytes long.
Data: <h ¢/Ë > 68 0D A2 2F CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB2FA300E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001CB2FA35D60, 16 bytes long.
Data: <@ ¢/Ë > 40 0D A2 2F CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CB2FA20D40, 320 bytes long.
Data: <`]£/Ë à £/Ë > 60 5D A3 2F CB 01 00 00 E0 00 A3 2F CB 01 00 00
{273} normal block at 0x000001CB2FA36300, 16 bytes long.
Data: <0m£/Ë > 30 6D A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CB2FA35C70, 16 bytes long.
Data: < m£/Ë > 08 6D A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CB2FA30200, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001CB2FA35C20, 16 bytes long.
Data: <àl£/Ë > E0 6C A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CB2FA2FB40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001CB2FA361C0, 16 bytes long.
Data: <(l£/Ë > 28 6C A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB2FA36490, 16 bytes long.
Data: < l£/Ë > 00 6C A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CB2FA368A0, 16 bytes long.
Data: <Øk£/Ë > D8 6B A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB2FA36760, 16 bytes long.
Data: <°k£/Ë > B0 6B A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CB2FA363A0, 16 bytes long.
Data: < k£/Ë > 88 6B A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CB2FA36580, 16 bytes long.
Data: <`k£/Ë > 60 6B A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB2FA36670, 16 bytes long.
Data: < S£/Ë > 90 53 A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CB2FA35390, 40 bytes long.
Data: <pf£/Ë zy1Ë > 70 66 A3 2F CB 01 00 00 00 7A 79 31 CB 01 00 00
{259} normal block at 0x000001CB2FA360D0, 16 bytes long.
Data: <@k£/Ë > 40 6B A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CB2FA36620, 16 bytes long.
Data: < k£/Ë > 18 6B A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CB2FA30800, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001CB2FA35FE0, 16 bytes long.
Data: <ðj£/Ë > F0 6A A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CB2FA36AF0, 992 bytes long.
Data: <à_£/Ë £/Ë > E0 5F A3 2F CB 01 00 00 00 08 A3 2F CB 01 00 00
{91} normal block at 0x000001CB2FA2FAE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001CB2FA2DDA0, 16 bytes long.
Data: < T£/Ë > 00 54 A3 2F CB 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001CB2FA35400, 40 bytes long.
Data: < Ý¢/Ë àú¢/Ë > A0 DD A2 2F CB 01 00 00 E0 FA A2 2F CB 01 00 00
{68} normal block at 0x000001CB2FA2DD00, 16 bytes long.
Data: < ê«G÷ > 80 EA AB 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CB2FA2DCB0, 16 bytes long.
Data: <@é«G÷ > 40 E9 AB 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CB2FA2E4D0, 16 bytes long.
Data: <øW¨G÷ > F8 57 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CB2FA2DA30, 16 bytes long.
Data: <ØW¨G÷ > D8 57 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CB2FA2E3E0, 16 bytes long.
Data: <P ¨G÷ > 50 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB2FA2DC60, 16 bytes long.
Data: <0 ¨G÷ > 30 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CB2FA2DFD0, 16 bytes long.
Data: <à ¨G÷ > E0 02 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CB2FA2D9E0, 16 bytes long.
Data: < ¨G÷ > 10 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CB2FA2E520, 16 bytes long.
Data: <p ¨G÷ > 70 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CB2FA2DF80, 16 bytes long.
Data: < À¦G÷ > 18 C0 A6 47 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra