Task 38637737

Name p38_3_A02_A06_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND6818_0
Workunit 31585682
Created 29 Apr 2026, 19:59:44 UTC
Sent 29 Apr 2026, 19:59:50 UTC
Report deadline 4 May 2026, 19:59:50 UTC
Received 30 Apr 2026, 12:53:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 4 hours 28 min 55 sec
CPU time 4 hours 28 min 55 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 669.63 MB
Peak swap size 13.05 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:36:42 (35536): wrapper (7.9.26016): starting
09:36:42 (35536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A06_0.pdb
QB_A02_A06_0.xml
QB_A02_A06.inpcrd
QB_A02_A06_input.yaml
QB_A02_A06.pdb
QB_A02_A06.prmtop
QB_A02_A06_sys.xml
run.bat
run.sh
09:36:43 (35536): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:36:43 (35536): 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
14:50:12 (35536): C:/Windows/system32/cmd.exe exited; CPU time 16135.796875
14:50:12 (35536): 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: 614011447 bytes.
Dumping objects ->
{3835556} normal block at 0x000001C170BF4990, 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 0x000001C172AA10B0, 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 0x000001C172AA0F90, 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 0x000001C172AA1A70, 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 0x000001C172AA0BD0, 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 0x000001C170BF4920, 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 0x000001C170C59C30, 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 0x000001C170BEDE20, 8 bytes long.
 Data: <   q&#193;   > 00 00 08 71 C1 01 00 00 
{3834691} normal block at 0x000001C170C59D00, 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 0x000001C170BED420, 8 bytes long.
 Data: < &#215;&#189;p&#193;   > 10 D7 BD 70 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C170BE0EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C170BE2340, 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 0x000001C170BF5B20, 16 bytes long.
 Data: <&#232;e&#191;p&#193;           > E8 65 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C170BF5530, 16 bytes long.
 Data: <&#192;e&#191;p&#193;           > C0 65 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C170BF0CB0, 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 0x000001C170BF53F0, 16 bytes long.
 Data: < e&#191;p&#193;           > 98 65 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C170BF58A0, 16 bytes long.
 Data: <pe&#191;p&#193;           > 70 65 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C170BF54E0, 16 bytes long.
 Data: <He&#191;p&#193;           > 48 65 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C170BF6070, 16 bytes long.
 Data: < e&#191;p&#193;           > 20 65 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C170BF4DF0, 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 0x000001C170BF5850, 16 bytes long.
 Data: <H &#190;p&#193;           > 48 07 BE 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C170BF07D0, 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 0x000001C170BF5A80, 16 bytes long.
 Data: <  &#190;p&#193;           > 20 07 BE 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C170BF6110, 16 bytes long.
 Data: <&#248; &#190;p&#193;           > F8 06 BE 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C170BF5AD0, 16 bytes long.
 Data: <&#208; &#190;p&#193;           > D0 06 BE 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C170BF58F0, 16 bytes long.
 Data: <&#168; &#190;p&#193;           > A8 06 BE 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C170BF59E0, 16 bytes long.
 Data: <  &#190;p&#193;           > 80 06 BE 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C170BF5A30, 16 bytes long.
 Data: <X &#190;p&#193;           > 58 06 BE 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C170BF0E30, 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 0x000001C170BF5670, 16 bytes long.
 Data: <0 &#190;p&#193;           > 30 06 BE 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C170BE0630, 320 bytes long.
 Data: <pV&#191;p&#193;   0 &#191;p&#193;   > 70 56 BF 70 C1 01 00 00 30 0E BF 70 C1 01 00 00 
{277} normal block at 0x000001C170BF5B70, 16 bytes long.
 Data: < e&#191;p&#193;           > 00 65 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C170BF5580, 16 bytes long.
 Data: <&#216;d&#191;p&#193;           > D8 64 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C170BF1250, 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 0x000001C170BF57B0, 16 bytes long.
 Data: <&#176;d&#191;p&#193;           > B0 64 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C170BF1010, 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 0x000001C170BF6020, 16 bytes long.
 Data: <&#248;c&#191;p&#193;           > F8 63 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C170BF5990, 16 bytes long.
 Data: <&#208;c&#191;p&#193;           > D0 63 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C170BF5300, 16 bytes long.
 Data: <&#168;c&#191;p&#193;           > A8 63 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C170BF5FD0, 16 bytes long.
 Data: < c&#191;p&#193;           > 80 63 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C170BF5800, 16 bytes long.
 Data: <Xc&#191;p&#193;           > 58 63 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C170BF6250, 16 bytes long.
 Data: <0c&#191;p&#193;           > 30 63 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C170BF5940, 16 bytes long.
 Data: < M&#191;p&#193;           > 80 4D BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C170BF4D80, 40 bytes long.
 Data: <@Y&#191;p&#193;    I&#191;p&#193;   > 40 59 BF 70 C1 01 00 00 20 49 BF 70 C1 01 00 00 
{263} normal block at 0x000001C170BF5620, 16 bytes long.
 Data: < c&#191;p&#193;           > 10 63 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C170BF5D50, 16 bytes long.
 Data: <&#232;b&#191;p&#193;           > E8 62 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C170BF0FB0, 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 0x000001C170BF55D0, 16 bytes long.
 Data: <&#192;b&#191;p&#193;           > C0 62 BF 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C170BF62C0, 992 bytes long.
 Data: <&#208;U&#191;p&#193;   &#176; &#191;p&#193;   > D0 55 BF 70 C1 01 00 00 B0 0F BF 70 C1 01 00 00 
{95} normal block at 0x000001C170BF12B0, 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 0x000001C170BEDAB0, 16 bytes long.
 Data: <0&#227;&#189;p&#193;           > 30 E3 BD 70 C1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C170BDE330, 40 bytes long.
 Data: <&#176;&#218;&#190;p&#193;   &#176; &#191;p&#193;   > B0 DA BE 70 C1 01 00 00 B0 12 BF 70 C1 01 00 00 
{72} normal block at 0x000001C170BED920, 16 bytes long.
 Data: < &#234;&#215;&#183;&#246;           > 80 EA D7 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C170BED0B0, 16 bytes long.
 Data: <@&#233;&#215;&#183;&#246;           > 40 E9 D7 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C170BED2E0, 16 bytes long.
 Data: <&#248;W&#212;&#183;&#246;           > F8 57 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C170BED8D0, 16 bytes long.
 Data: <&#216;W&#212;&#183;&#246;           > D8 57 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C170BEDB00, 16 bytes long.
 Data: <P &#212;&#183;&#246;           > 50 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C170BED7E0, 16 bytes long.
 Data: <0 &#212;&#183;&#246;           > 30 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C170BED560, 16 bytes long.
 Data: <&#224; &#212;&#183;&#246;           > E0 02 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C170BED290, 16 bytes long.
 Data: <  &#212;&#183;&#246;           > 10 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C170BED790, 16 bytes long.
 Data: <p &#212;&#183;&#246;           > 70 04 D4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C170BED880, 16 bytes long.
 Data: < &#192;&#210;&#183;&#246;           > 18 C0 D2 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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