Task 38637104

Name p38_3_A23_A28_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND3930_0
Workunit 31585179
Created 29 Apr 2026, 14:18:15 UTC
Sent 29 Apr 2026, 14:35:09 UTC
Report deadline 4 May 2026, 14:35:09 UTC
Received 30 Apr 2026, 12:18:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 5 hours 9 min 51 sec
CPU time 5 hours 9 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 659.35 MB
Peak swap size 13.03 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:37:49 (48948): wrapper (7.9.26016): starting
08:37:49 (48948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
08:37:50 (48948): Library/usr/bin/tar.exe exited; CPU time 0.031250
08:37:50 (48948): 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:\Boinc\004\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:\Boinc\004\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
14:17:17 (48948): C:/Windows/system32/cmd.exe exited; CPU time 18591.125000
14:17:17 (48948): 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: 605211947 bytes.
Dumping objects ->
{3835645} normal block at 0x0000022DCDE04780, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835634} normal block at 0x0000022DCFAD1990, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835623} normal block at 0x0000022DCFAD1F30, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835612} normal block at 0x0000022DCFAD0BB0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835601} normal block at 0x0000022DCFAD1450, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835570} normal block at 0x0000022DCDE04A90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835559} normal block at 0x0000022DCDE6A4E0, 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) : {3835556} normal block at 0x0000022DCDDFD7F0, 8 bytes long.
 Data: <  &#220;&#205;-   > 00 00 DC CD 2D 02 00 00 
{3834731} normal block at 0x0000022DCDE6A410, 140 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 0x0000022DCDDFDC00, 8 bytes long.
 Data: <p&#215;&#222;&#205;-   > 70 D7 DE CD 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022DCDDF12E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022DCDDF18F0, 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 0x0000022DCDE05CF0, 16 bytes long.
 Data: <xf&#224;&#205;-           > 78 66 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022DCDE05B60, 16 bytes long.
 Data: <Pf&#224;&#205;-           > 50 66 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022DCDE00CE0, 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 0x0000022DCDE05980, 16 bytes long.
 Data: <(f&#224;&#205;-           > 28 66 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022DCDE06290, 16 bytes long.
 Data: < f&#224;&#205;-           > 00 66 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022DCDE05CA0, 16 bytes long.
 Data: <&#216;e&#224;&#205;-           > D8 65 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022DCDE057F0, 16 bytes long.
 Data: <&#176;e&#224;&#205;-           > B0 65 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022DCDE04BE0, 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 0x0000022DCDE05660, 16 bytes long.
 Data: <&#200;&#242;&#222;&#205;-           > C8 F2 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022DCDE01160, 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 0x0000022DCDE055C0, 16 bytes long.
 Data: <&#160;&#242;&#222;&#205;-           > A0 F2 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022DCDE05DE0, 16 bytes long.
 Data: <x&#242;&#222;&#205;-           > 78 F2 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022DCDE05C00, 16 bytes long.
 Data: <P&#242;&#222;&#205;-           > 50 F2 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022DCDE057A0, 16 bytes long.
 Data: <(&#242;&#222;&#205;-           > 28 F2 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022DCDE05FC0, 16 bytes long.
 Data: < &#242;&#222;&#205;-           > 00 F2 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022DCDE06010, 16 bytes long.
 Data: <&#216;&#241;&#222;&#205;-           > D8 F1 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022DCDE00F80, 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 0x0000022DCDE05430, 16 bytes long.
 Data: <&#176;&#241;&#222;&#205;-           > B0 F1 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022DCDDEF1B0, 320 bytes long.
 Data: <0T&#224;&#205;-     &#224;&#205;-   > 30 54 E0 CD 2D 02 00 00 80 0F E0 CD 2D 02 00 00 
{279} normal block at 0x0000022DCDE05390, 16 bytes long.
 Data: < e&#224;&#205;-           > 90 65 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022DCDE05700, 16 bytes long.
 Data: <he&#224;&#205;-           > 68 65 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022DCDE012E0, 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 0x0000022DCDE05930, 16 bytes long.
 Data: <@e&#224;&#205;-           > 40 65 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022DCDE01280, 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 0x0000022DCDE05A70, 16 bytes long.
 Data: < d&#224;&#205;-           > 88 64 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022DCDE05AC0, 16 bytes long.
 Data: <`d&#224;&#205;-           > 60 64 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022DCDE060B0, 16 bytes long.
 Data: <8d&#224;&#205;-           > 38 64 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022DCDE053E0, 16 bytes long.
 Data: < d&#224;&#205;-           > 10 64 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022DCDE05A20, 16 bytes long.
 Data: <&#232;c&#224;&#205;-           > E8 63 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022DCDE05750, 16 bytes long.
 Data: <&#192;c&#224;&#205;-           > C0 63 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022DCDE058E0, 16 bytes long.
 Data: < N&#224;&#205;-           > 80 4E E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022DCDE04E80, 40 bytes long.
 Data: <&#224;X&#224;&#205;-    J&#224;&#205;-   > E0 58 E0 CD 2D 02 00 00 90 4A E0 CD 2D 02 00 00 
{265} normal block at 0x0000022DCDE05F70, 16 bytes long.
 Data: <&#160;c&#224;&#205;-           > A0 63 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022DCDE05ED0, 16 bytes long.
 Data: <xc&#224;&#205;-           > 78 63 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022DCDE009E0, 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 0x0000022DCDE06240, 16 bytes long.
 Data: <Pc&#224;&#205;-           > 50 63 E0 CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022DCDE06350, 992 bytes long.
 Data: <@b&#224;&#205;-   &#224;	&#224;&#205;-   > 40 62 E0 CD 2D 02 00 00 E0 09 E0 CD 2D 02 00 00 
{97} normal block at 0x0000022DCDE00C20, 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 0x0000022DCDDFD0C0, 16 bytes long.
 Data: < &#193;&#222;&#205;-           > 80 C1 DE CD 2D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000022DCDDEC180, 40 bytes long.
 Data: <&#192;&#208;&#223;&#205;-     &#224;&#205;-   > C0 D0 DF CD 2D 02 00 00 20 0C E0 CD 2D 02 00 00 
{74} normal block at 0x0000022DCDDFD840, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022DCDDFD750, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022DCDDFD070, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022DCDDFD520, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022DCDDFD200, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022DCDDFD6B0, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022DCDDFCF30, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022DCDDFD250, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022DCDDFD7A0, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022DCDDFD160, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra