Task 38619897

Name p38_2_A17_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7526_3
Workunit 31567697
Created 19 Apr 2026, 3:00:08 UTC
Sent 19 Apr 2026, 3:00:18 UTC
Report deadline 24 Apr 2026, 3:00:18 UTC
Received 20 Apr 2026, 15:42:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 4 hours 31 min 35 sec
CPU time 4 hours 31 min 35 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 704.43 MB
Peak swap size 13.03 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:06:36 (32264): wrapper (7.9.26016): starting
19:06:36 (32264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
19:06:37 (32264): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:06:37 (32264): 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\005\slots\4\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\005\slots\4\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
00:01:00 (32264): C:/Windows/system32/cmd.exe exited; CPU time 16295.265625
00:01:00 (32264): 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: 589338151 bytes.
Dumping objects ->
{3835557} normal block at 0x000001CE23BD4B80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000001CE259B17D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000001CE259B1A10, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x000001CE259B1230, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000001CE259B16B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x000001CE23BD4B10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x000001CE23C3A960, 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) : {3835468} normal block at 0x000001CE23BCD190, 8 bytes long.
 Data: <  r%&#206;   > 00 00 72 25 CE 01 00 00 
{3834691} normal block at 0x000001CE23C3AA30, 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 0x000001CE23BCD050, 8 bytes long.
 Data: < &#215;&#187;#&#206;   > 10 D7 BB 23 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CE23BC09C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CE23BC1920, 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 0x000001CE23BD60A0, 16 bytes long.
 Data: < f&#189;#&#206;           > 18 66 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CE23BD56A0, 16 bytes long.
 Data: <&#240;e&#189;#&#206;           > F0 65 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE23BD0B00, 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 0x000001CE23BD6050, 16 bytes long.
 Data: <&#200;e&#189;#&#206;           > C8 65 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE23BD6190, 16 bytes long.
 Data: <&#160;e&#189;#&#206;           > A0 65 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE23BD5830, 16 bytes long.
 Data: <xe&#189;#&#206;           > 78 65 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE23BD5BF0, 16 bytes long.
 Data: <Pe&#189;#&#206;           > 50 65 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE23BD4720, 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 0x000001CE23BD60F0, 16 bytes long.
 Data: <H &#188;#&#206;           > 48 07 BC 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE23BD13A0, 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 0x000001CE23BD5B00, 16 bytes long.
 Data: <  &#188;#&#206;           > 20 07 BC 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE23BD5E70, 16 bytes long.
 Data: <&#248; &#188;#&#206;           > F8 06 BC 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE23BD5920, 16 bytes long.
 Data: <&#208; &#188;#&#206;           > D0 06 BC 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE23BD5E20, 16 bytes long.
 Data: <&#168; &#188;#&#206;           > A8 06 BC 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CE23BD5F10, 16 bytes long.
 Data: <  &#188;#&#206;           > 80 06 BC 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE23BD5AB0, 16 bytes long.
 Data: <X &#188;#&#206;           > 58 06 BC 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE23BD0AA0, 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 0x000001CE23BD5330, 16 bytes long.
 Data: <0 &#188;#&#206;           > 30 06 BC 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE23BC0630, 320 bytes long.
 Data: <0S&#189;#&#206;   &#160; &#189;#&#206;   > 30 53 BD 23 CE 01 00 00 A0 0A BD 23 CE 01 00 00 
{277} normal block at 0x000001CE23BD5A60, 16 bytes long.
 Data: <0e&#189;#&#206;           > 30 65 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE23BD5380, 16 bytes long.
 Data: < e&#189;#&#206;           > 08 65 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE23BD0A40, 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 0x000001CE23BD5420, 16 bytes long.
 Data: <&#224;d&#189;#&#206;           > E0 64 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE23BD1280, 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 0x000001CE23BD5560, 16 bytes long.
 Data: <(d&#189;#&#206;           > 28 64 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE23BD5D30, 16 bytes long.
 Data: < d&#189;#&#206;           > 00 64 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE23BD5600, 16 bytes long.
 Data: <&#216;c&#189;#&#206;           > D8 63 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE23BD5510, 16 bytes long.
 Data: <&#176;c&#189;#&#206;           > B0 63 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CE23BD5CE0, 16 bytes long.
 Data: < c&#189;#&#206;           > 88 63 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE23BD5740, 16 bytes long.
 Data: <`c&#189;#&#206;           > 60 63 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE23BD55B0, 16 bytes long.
 Data: <&#176;M&#189;#&#206;           > B0 4D BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE23BD4DB0, 40 bytes long.
 Data: <&#176;U&#189;#&#206;    K&#189;#&#206;   > B0 55 BD 23 CE 01 00 00 10 4B BD 23 CE 01 00 00 
{263} normal block at 0x000001CE23BD5FB0, 16 bytes long.
 Data: <@c&#189;#&#206;           > 40 63 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CE23BD6000, 16 bytes long.
 Data: < c&#189;#&#206;           > 18 63 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE23BD0980, 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 0x000001CE23BD5C40, 16 bytes long.
 Data: <&#240;b&#189;#&#206;           > F0 62 BD 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CE23BD62F0, 992 bytes long.
 Data: <@\&#189;#&#206;    	&#189;#&#206;   > 40 5C BD 23 CE 01 00 00 80 09 BD 23 CE 01 00 00 
{95} normal block at 0x000001CE23BD1700, 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 0x000001CE23BCD7D0, 16 bytes long.
 Data: <P&#238;&#187;#&#206;           > 50 EE BB 23 CE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CE23BBEE50, 40 bytes long.
 Data: <&#208;&#215;&#188;#&#206;     &#189;#&#206;   > D0 D7 BC 23 CE 01 00 00 00 17 BD 23 CE 01 00 00 
{72} normal block at 0x000001CE23BCDD20, 16 bytes long.
 Data: < &#234;l-&#246;           > 80 EA 6C 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CE23BCD000, 16 bytes long.
 Data: <@&#233;l-&#246;           > 40 E9 6C 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CE23BCD780, 16 bytes long.
 Data: <&#248;Wi-&#246;           > F8 57 69 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CE23BCCF60, 16 bytes long.
 Data: <&#216;Wi-&#246;           > D8 57 69 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CE23BCDB40, 16 bytes long.
 Data: <P i-&#246;           > 50 04 69 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CE23BCCFB0, 16 bytes long.
 Data: <0 i-&#246;           > 30 04 69 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE23BCDC80, 16 bytes long.
 Data: <&#224; i-&#246;           > E0 02 69 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CE23BCDAF0, 16 bytes long.
 Data: <  i-&#246;           > 10 04 69 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CE23BCD140, 16 bytes long.
 Data: <p i-&#246;           > 70 04 69 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CE23BCDAA0, 16 bytes long.
 Data: < &#192;g-&#246;           > 18 C0 67 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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