Task 38620435

Name p38_2_A02_A10_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND2186_0
Workunit 31571610
Created 19 Apr 2026, 8:32:31 UTC
Sent 19 Apr 2026, 8:32:36 UTC
Report deadline 24 Apr 2026, 8:32:36 UTC
Received 20 Apr 2026, 8:41:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 6 hours 39 min 47 sec
CPU time 6 hours 37 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.57 MB
Peak swap size 3.71 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:50:44 (2892): wrapper (7.9.26016): starting
23:50:44 (2892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A10_0.pdb
QB_A02_A10_0.xml
QB_A02_A10.inpcrd
QB_A02_A10_input.yaml
QB_A02_A10.pdb
QB_A02_A10.prmtop
QB_A02_A10_sys.xml
run.bat
run.sh
23:50:45 (2892): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:50:45 (2892): 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:\ProgramData\BOINC\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:\ProgramData\BOINC\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
06:29:39 (2892): C:/Windows/system32/cmd.exe exited; CPU time 23848.687500
06:29:39 (2892): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 327477359 bytes.
Dumping objects ->
{3835298} normal block at 0x000001B82EFA55A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001B82EFA5530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001B82EFA54C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001B82EFA5920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001B82EFA58B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001B830D24D70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001B830C3EEB0, 235 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) : {3835209} normal block at 0x000001B82EF9E480, 8 bytes long.
 Data: <  G/&#184;   > 00 00 47 2F B8 01 00 00 
{3834587} normal block at 0x000001B82EF8BC40, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001B82EF9D760, 8 bytes long.
 Data: < &#219;&#248;.&#184;   > 20 DB F8 2E B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B82EF91A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B82EF91EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B82EFA6510, 16 bytes long.
 Data: < q&#250;.&#184;           > 18 71 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B82EFA6A60, 16 bytes long.
 Data: <&#240;p&#250;.&#184;           > F0 70 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B82EFA0650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B82EFA6100, 16 bytes long.
 Data: <&#200;p&#250;.&#184;           > C8 70 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B82EFA5E30, 16 bytes long.
 Data: <&#160;p&#250;.&#184;           > A0 70 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B82EFA64C0, 16 bytes long.
 Data: <xp&#250;.&#184;           > 78 70 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B82EFA6880, 16 bytes long.
 Data: <Pp&#250;.&#184;           > 50 70 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B82EFA56F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B82EFA6330, 16 bytes long.
 Data: <x&#246;&#248;.&#184;           > 78 F6 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B82EF9FFF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B82EFA6060, 16 bytes long.
 Data: <P&#246;&#248;.&#184;           > 50 F6 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B82EFA6650, 16 bytes long.
 Data: <(&#246;&#248;.&#184;           > 28 F6 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B82EFA6010, 16 bytes long.
 Data: < &#246;&#248;.&#184;           > 00 F6 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B82EFA66A0, 16 bytes long.
 Data: <&#216;&#245;&#248;.&#184;           > D8 F5 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B82EFA6A10, 16 bytes long.
 Data: <&#176;&#245;&#248;.&#184;           > B0 F5 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B82EFA6BA0, 16 bytes long.
 Data: < &#245;&#248;.&#184;           > 88 F5 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B82EFA05F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B82EFA60B0, 16 bytes long.
 Data: <`&#245;&#248;.&#184;           > 60 F5 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B82EF8F560, 320 bytes long.
 Data: <&#176;`&#250;.&#184;   &#240; &#250;.&#184;   > B0 60 FA 2E B8 01 00 00 F0 05 FA 2E B8 01 00 00 
{275} normal block at 0x000001B82EFA6970, 16 bytes long.
 Data: <0p&#250;.&#184;           > 30 70 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B82EFA5F20, 16 bytes long.
 Data: < p&#250;.&#184;           > 08 70 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B82EFA0590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B82EFA6920, 16 bytes long.
 Data: <&#224;o&#250;.&#184;           > E0 6F FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B82EFA0710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B82EFA6740, 16 bytes long.
 Data: <(o&#250;.&#184;           > 28 6F FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B82EFA6150, 16 bytes long.
 Data: < o&#250;.&#184;           > 00 6F FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B82EFA6D30, 16 bytes long.
 Data: <&#216;n&#250;.&#184;           > D8 6E FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B82EFA6470, 16 bytes long.
 Data: <&#176;n&#250;.&#184;           > B0 6E FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B82EFA6C40, 16 bytes long.
 Data: < n&#250;.&#184;           > 88 6E FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B82EFA6D80, 16 bytes long.
 Data: <`n&#250;.&#184;           > 60 6E FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B82EFA69C0, 16 bytes long.
 Data: < S&#250;.&#184;           > 00 53 FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B82EFA5300, 40 bytes long.
 Data: <&#192;i&#250;.&#184;   pM&#210;0&#184;   > C0 69 FA 2E B8 01 00 00 70 4D D2 30 B8 01 00 00 
{261} normal block at 0x000001B82EFA6CE0, 16 bytes long.
 Data: <@n&#250;.&#184;           > 40 6E FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B82EFA63D0, 16 bytes long.
 Data: < n&#250;.&#184;           > 18 6E FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B82EFA0470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B82EFA6830, 16 bytes long.
 Data: <&#240;m&#250;.&#184;           > F0 6D FA 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B82EFA6DF0, 992 bytes long.
 Data: <0h&#250;.&#184;   p &#250;.&#184;   > 30 68 FA 2E B8 01 00 00 70 04 FA 2E B8 01 00 00 
{93} normal block at 0x000001B82EF9F8D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B82EF9DA30, 16 bytes long.
 Data: <&#192;&#196;&#248;.&#184;           > C0 C4 F8 2E B8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B82EF8C4C0, 40 bytes long.
 Data: <0&#218;&#249;.&#184;   &#208;&#248;&#249;.&#184;   > 30 DA F9 2E B8 01 00 00 D0 F8 F9 2E B8 01 00 00 
{70} normal block at 0x000001B82EF9DF30, 16 bytes long.
 Data: < &#234;&#169;&#183;&#247;           > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B82EF9DEE0, 16 bytes long.
 Data: <@&#233;&#169;&#183;&#247;           > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B82EF9DDA0, 16 bytes long.
 Data: <&#248;W&#166;&#183;&#247;           > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B82EF9D9E0, 16 bytes long.
 Data: <&#216;W&#166;&#183;&#247;           > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B82EF9D990, 16 bytes long.
 Data: <P &#166;&#183;&#247;           > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B82EF9DE90, 16 bytes long.
 Data: <0 &#166;&#183;&#247;           > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B82EF9E3E0, 16 bytes long.
 Data: <&#224; &#166;&#183;&#247;           > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B82EF9D940, 16 bytes long.
 Data: <  &#166;&#183;&#247;           > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B82EF9D670, 16 bytes long.
 Data: <p &#166;&#183;&#247;           > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B82EF9E0C0, 16 bytes long.
 Data: < &#192;&#164;&#183;&#247;           > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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