Task 38625875

Name p38_2_A27_A23_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND5245_1
Workunit 31575067
Created 24 Apr 2026, 3:50:32 UTC
Sent 24 Apr 2026, 3:50:33 UTC
Report deadline 29 Apr 2026, 3:50:33 UTC
Received 24 Apr 2026, 10:57:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 4 hours 33 min 10 sec
CPU time 4 hours 33 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.35 MB
Peak swap size 13.17 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:14:10 (24864): wrapper (7.9.26016): starting
01:14:10 (24864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
01:14:11 (24864): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:14:11 (24864): 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 'M:\BOINC\slots\10\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 'M:\BOINC\slots\10\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
05:48:18 (24864): C:/Windows/system32/cmd.exe exited; CPU time 16390.390625
05:48:18 (24864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 285544761 bytes.
Dumping objects ->
{3835625} normal block at 0x0000017AB57F4820, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835614} normal block at 0x0000017AB75C0CC0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835603} normal block at 0x0000017AB75C0FC0, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835592} normal block at 0x0000017AB75C1D40, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835581} normal block at 0x0000017AB75C0D20, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835550} normal block at 0x0000017AB57F4B30, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835539} normal block at 0x0000017AB585A580, 140 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) : {3835536} normal block at 0x0000017AB57ED5B0, 8 bytes long.
 Data: <  &#229;&#181;z   > 00 00 E5 B5 7A 01 00 00 
{3834736} normal block at 0x0000017AB5859C90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000017AB57ED510, 8 bytes long.
 Data: <&#240;&#216;}&#181;z   > F0 D8 7D B5 7A 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000017AB57E1D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017AB57DEAF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000017AB57F5D40, 16 bytes long.
 Data: < g &#181;z           > 18 67 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017AB57F55C0, 16 bytes long.
 Data: <&#240;f &#181;z           > F0 66 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017AB57EF270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000017AB57F6240, 16 bytes long.
 Data: <&#200;f &#181;z           > C8 66 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017AB57F57A0, 16 bytes long.
 Data: <&#160;f &#181;z           > A0 66 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017AB57F5980, 16 bytes long.
 Data: <xf &#181;z           > 78 66 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017AB57F5FC0, 16 bytes long.
 Data: <Pf &#181;z           > 50 66 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017AB57F4E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000017AB57F5CF0, 16 bytes long.
 Data: < &#255;}&#181;z           > 08 FF 7D B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017AB57EFB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000017AB57F59D0, 16 bytes long.
 Data: <&#224;&#254;}&#181;z           > E0 FE 7D B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017AB57F5BB0, 16 bytes long.
 Data: <&#184;&#254;}&#181;z           > B8 FE 7D B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017AB57F5F20, 16 bytes long.
 Data: < &#254;}&#181;z           > 90 FE 7D B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017AB57F5840, 16 bytes long.
 Data: <h&#254;}&#181;z           > 68 FE 7D B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017AB57F6290, 16 bytes long.
 Data: <@&#254;}&#181;z           > 40 FE 7D B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017AB57F5610, 16 bytes long.
 Data: < &#254;}&#181;z           > 18 FE 7D B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017AB57EFF90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000017AB57F5E30, 16 bytes long.
 Data: <&#240;&#253;}&#181;z           > F0 FD 7D B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017AB57DFDF0, 320 bytes long.
 Data: <0^ &#181;z    &#255;~&#181;z   > 30 5E 7F B5 7A 01 00 00 90 FF 7E B5 7A 01 00 00 
{278} normal block at 0x0000017AB57F5DE0, 16 bytes long.
 Data: <0f &#181;z           > 30 66 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017AB57F5B10, 16 bytes long.
 Data: < f &#181;z           > 08 66 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017AB57EF330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000017AB57F62E0, 16 bytes long.
 Data: <&#224;e &#181;z           > E0 65 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017AB57EFD50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000017AB57F5750, 16 bytes long.
 Data: <(e &#181;z           > 28 65 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017AB57F5700, 16 bytes long.
 Data: < e &#181;z           > 00 65 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017AB57F5B60, 16 bytes long.
 Data: <&#216;d &#181;z           > D8 64 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017AB57F61F0, 16 bytes long.
 Data: <&#176;d &#181;z           > B0 64 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017AB57F58E0, 16 bytes long.
 Data: < d &#181;z           > 88 64 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017AB57F6060, 16 bytes long.
 Data: <`d &#181;z           > 60 64 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017AB57F5480, 16 bytes long.
 Data: <&#208;M &#181;z           > D0 4D 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017AB57F4DD0, 40 bytes long.
 Data: < T &#181;z   0K &#181;z   > 80 54 7F B5 7A 01 00 00 30 4B 7F B5 7A 01 00 00 
{264} normal block at 0x0000017AB57F5930, 16 bytes long.
 Data: <@d &#181;z           > 40 64 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017AB57F5C00, 16 bytes long.
 Data: < d &#181;z           > 18 64 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017AB57EFF30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000017AB57F5AC0, 16 bytes long.
 Data: <&#240;c &#181;z           > F0 63 7F B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017AB57F63F0, 992 bytes long.
 Data: <&#192;Z &#181;z   0&#255;~&#181;z   > C0 5A 7F B5 7A 01 00 00 30 FF 7E B5 7A 01 00 00 
{96} normal block at 0x0000017AB57F0050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000017AB57EDB00, 16 bytes long.
 Data: <&#192;&~&#181;z           > C0 26 7E B5 7A 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000017AB57E26C0, 40 bytes long.
 Data: < &#219;~&#181;z   P  &#181;z   > 00 DB 7E B5 7A 01 00 00 50 00 7F B5 7A 01 00 00 
{73} normal block at 0x0000017AB57EDA10, 16 bytes long.
 Data: < &#234; &#145;&#246;           > 80 EA 03 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017AB57EDE20, 16 bytes long.
 Data: <@&#233; &#145;&#246;           > 40 E9 03 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017AB57EDD80, 16 bytes long.
 Data: <&#248;W &#145;&#246;           > F8 57 00 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017AB57ED560, 16 bytes long.
 Data: <&#216;W &#145;&#246;           > D8 57 00 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017AB57ED970, 16 bytes long.
 Data: <P  &#145;&#246;           > 50 04 00 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017AB57ED010, 16 bytes long.
 Data: <0  &#145;&#246;           > 30 04 00 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017AB57ED1A0, 16 bytes long.
 Data: <&#224;  &#145;&#246;           > E0 02 00 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017AB57ED9C0, 16 bytes long.
 Data: <   &#145;&#246;           > 10 04 00 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017AB57ED0B0, 16 bytes long.
 Data: <p  &#145;&#246;           > 70 04 00 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017AB57ED240, 16 bytes long.
 Data: < &#192;&#254; &#246;           > 18 C0 FE 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra