Task 38609439

Name p38_A27_A14_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND2738_0
Workunit 31562499
Created 14 Apr 2026, 23:47:35 UTC
Sent 14 Apr 2026, 23:47:45 UTC
Report deadline 19 Apr 2026, 23:47:45 UTC
Received 15 Apr 2026, 20:37:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 4 hours 54 min 17 sec
CPU time 4 hours 54 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.00 MB
Peak swap size 13.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:20:30 (28960): wrapper (7.9.26016): starting
17:20:30 (28960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
17:20:32 (28960): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:20:32 (28960): 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\2\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\2\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
22:34:35 (28960): C:/Windows/system32/cmd.exe exited; CPU time 17657.796875
22:34:35 (28960): 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: 635619831 bytes.
Dumping objects ->
{3835556} normal block at 0x000001C6FB074AA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x000001C6FCD51410, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x000001C6FCD515F0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x000001C6FCD51770, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x000001C6FCD50C30, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x000001C6FB074BF0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x000001C6FB0DAA30, 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) : {3835467} normal block at 0x000001C6FB06D1E0, 8 bytes long.
 Data: <   &#251;&#198;   > 00 00 04 FB C6 01 00 00 
{3834691} normal block at 0x000001C6FB0DA960, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001C6FB06D730, 8 bytes long.
 Data: < &#215; &#251;&#198;   > 10 D7 05 FB C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C6FB060880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C6FB061D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001C6FB075E70, 16 bytes long.
 Data: < f &#251;&#198;           > 18 66 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C6FB076140, 16 bytes long.
 Data: <&#240;e &#251;&#198;           > F0 65 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C6FB071700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001C6FB0761E0, 16 bytes long.
 Data: <&#200;e &#251;&#198;           > C8 65 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C6FB075510, 16 bytes long.
 Data: <&#160;e &#251;&#198;           > A0 65 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C6FB075C40, 16 bytes long.
 Data: <xe &#251;&#198;           > 78 65 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C6FB075BA0, 16 bytes long.
 Data: <Pe &#251;&#198;           > 50 65 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C6FB074800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001C6FB075DD0, 16 bytes long.
 Data: <H  &#251;&#198;           > 48 07 06 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6FB070C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001C6FB075D30, 16 bytes long.
 Data: <   &#251;&#198;           > 20 07 06 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C6FB075A60, 16 bytes long.
 Data: <&#248;  &#251;&#198;           > F8 06 06 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C6FB075880, 16 bytes long.
 Data: <&#208;  &#251;&#198;           > D0 06 06 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C6FB075B50, 16 bytes long.
 Data: <&#168;  &#251;&#198;           > A8 06 06 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C6FB075AB0, 16 bytes long.
 Data: <   &#251;&#198;           > 80 06 06 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C6FB075BF0, 16 bytes long.
 Data: <X  &#251;&#198;           > 58 06 06 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C6FB070920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001C6FB0760A0, 16 bytes long.
 Data: <0  &#251;&#198;           > 30 06 06 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C6FB060630, 320 bytes long.
 Data: <&#160;` &#251;&#198;    	 &#251;&#198;   > A0 60 07 FB C6 01 00 00 20 09 07 FB C6 01 00 00 
{277} normal block at 0x000001C6FB075CE0, 16 bytes long.
 Data: <0e &#251;&#198;           > 30 65 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C6FB075740, 16 bytes long.
 Data: < e &#251;&#198;           > 08 65 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C6FB070B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001C6FB075C90, 16 bytes long.
 Data: <&#224;d &#251;&#198;           > E0 64 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6FB070C80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001C6FB075420, 16 bytes long.
 Data: <(d &#251;&#198;           > 28 64 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C6FB075B00, 16 bytes long.
 Data: < d &#251;&#198;           > 00 64 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C6FB075FB0, 16 bytes long.
 Data: <&#216;c &#251;&#198;           > D8 63 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C6FB075E20, 16 bytes long.
 Data: <&#176;c &#251;&#198;           > B0 63 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C6FB075A10, 16 bytes long.
 Data: < c &#251;&#198;           > 88 63 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C6FB076190, 16 bytes long.
 Data: <`c &#251;&#198;           > 60 63 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C6FB075F60, 16 bytes long.
 Data: < K &#251;&#198;           > 10 4B 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C6FB074B10, 40 bytes long.
 Data: <`_ &#251;&#198;   &#240;K &#251;&#198;   > 60 5F 07 FB C6 01 00 00 F0 4B 07 FB C6 01 00 00 
{263} normal block at 0x000001C6FB075F10, 16 bytes long.
 Data: <@c &#251;&#198;           > 40 63 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C6FB075EC0, 16 bytes long.
 Data: < c &#251;&#198;           > 18 63 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C6FB071460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001C6FB0754C0, 16 bytes long.
 Data: <&#240;b &#251;&#198;           > F0 62 07 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C6FB0762F0, 992 bytes long.
 Data: <&#192;T &#251;&#198;   `  &#251;&#198;   > C0 54 07 FB C6 01 00 00 60 14 07 FB C6 01 00 00 
{95} normal block at 0x000001C6FB0710A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001C6FB06DDC0, 16 bytes long.
 Data: <P&#238; &#251;&#198;           > 50 EE 05 FB C6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C6FB05EE50, 40 bytes long.
 Data: <&#192;&#221; &#251;&#198;   &#160;  &#251;&#198;   > C0 DD 06 FB C6 01 00 00 A0 10 07 FB C6 01 00 00 
{72} normal block at 0x000001C6FB06D9B0, 16 bytes long.
 Data: < &#234;, &#246;           > 80 EA 2C 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C6FB06DD70, 16 bytes long.
 Data: <@&#233;, &#246;           > 40 E9 2C 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C6FB06D6E0, 16 bytes long.
 Data: <&#248;W) &#246;           > F8 57 29 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C6FB06D8C0, 16 bytes long.
 Data: <&#216;W) &#246;           > D8 57 29 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C6FB06D230, 16 bytes long.
 Data: <P ) &#246;           > 50 04 29 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C6FB06D500, 16 bytes long.
 Data: <0 ) &#246;           > 30 04 29 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C6FB06D870, 16 bytes long.
 Data: <&#224; ) &#246;           > E0 02 29 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C6FB06DE60, 16 bytes long.
 Data: <  ) &#246;           > 10 04 29 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C6FB06D690, 16 bytes long.
 Data: <p ) &#246;           > 70 04 29 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C6FB06D640, 16 bytes long.
 Data: < &#192;' &#246;           > 18 C0 27 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra