Task 38610909

Name p38_A05_A11_r0_2-QUICO_ATM_OpenFF_p38-2-6-RND5818_0
Workunit 31563723
Created 15 Apr 2026, 14:07:36 UTC
Sent 15 Apr 2026, 14:07:43 UTC
Report deadline 20 Apr 2026, 14:07:43 UTC
Received 15 Apr 2026, 21:45:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 2 hours 43 min 29 sec
CPU time 2 hours 39 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.32 MB
Peak swap size 13.18 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:48:49 (9136): wrapper (7.9.26016): starting
13:48:49 (9136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
13:48:50 (9136): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:48:50 (9136): 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\20\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\20\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
16:31:27 (9136): C:/Windows/system32/cmd.exe exited; CPU time 9552.421875
16:31:27 (9136): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 193481305 bytes.
Dumping objects ->
{3835495} normal block at 0x00000129BA6C53D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x00000129BA6C52F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x00000129BA6C5280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x00000129BA6C5830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x00000129BA6C57C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x00000129BC456680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835407} normal block at 0x00000129BA6BD880, 8 bytes long.
 Data: <  d&#186;)   > 00 00 64 BA 29 01 00 00 
{3833967} normal block at 0x00000129BA6BDD30, 8 bytes long.
 Data: <&#224;SK&#188;)   > E0 53 4B BC 29 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000129BA6B16C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000129BA6B2200, 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 0x00000129BA6C5FE0, 16 bytes long.
 Data: < pl&#186;)           > 98 70 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000129BA6C6C10, 16 bytes long.
 Data: <ppl&#186;)           > 70 70 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000129BA6C04F0, 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 0x00000129BA6C6B70, 16 bytes long.
 Data: <Hpl&#186;)           > 48 70 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000129BA6C6490, 16 bytes long.
 Data: < pl&#186;)           > 20 70 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000129BA6C6760, 16 bytes long.
 Data: <&#248;ol&#186;)           > F8 6F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000129BA6C6170, 16 bytes long.
 Data: <&#208;ol&#186;)           > D0 6F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000129BA6C58A0, 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 0x00000129BA6C6030, 16 bytes long.
 Data: <8Pl&#186;)           > 38 50 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000129BA6C0850, 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 0x00000129BA6C63F0, 16 bytes long.
 Data: < Pl&#186;)           > 10 50 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000129BA6C63A0, 16 bytes long.
 Data: <&#232;Ol&#186;)           > E8 4F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000129BA6C5DB0, 16 bytes long.
 Data: <&#192;Ol&#186;)           > C0 4F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000129BA6C6120, 16 bytes long.
 Data: < Ol&#186;)           > 98 4F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000129BA6C6B20, 16 bytes long.
 Data: <pOl&#186;)           > 70 4F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000129BA6C5F90, 16 bytes long.
 Data: <HOl&#186;)           > 48 4F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000129BA6C0970, 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 0x00000129BA6C6C60, 16 bytes long.
 Data: < Ol&#186;)           > 20 4F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000129BA6C4F20, 320 bytes long.
 Data: <`ll&#186;)   p	l&#186;)   > 60 6C 6C BA 29 01 00 00 70 09 6C BA 29 01 00 00 
{279} normal block at 0x00000129BA6C6800, 16 bytes long.
 Data: <&#176;ol&#186;)           > B0 6F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000129BA6C6AD0, 16 bytes long.
 Data: < ol&#186;)           > 88 6F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000129BA6BFBF0, 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 0x00000129BA6C6440, 16 bytes long.
 Data: <`ol&#186;)           > 60 6F 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000129BA6C0370, 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 0x00000129BA6C6A30, 16 bytes long.
 Data: <&#168;nl&#186;)           > A8 6E 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000129BA6C5EA0, 16 bytes long.
 Data: < nl&#186;)           > 80 6E 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000129BA6C6850, 16 bytes long.
 Data: <Xnl&#186;)           > 58 6E 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000129BA6C69E0, 16 bytes long.
 Data: <0nl&#186;)           > 30 6E 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000129BA6C6A80, 16 bytes long.
 Data: < nl&#186;)           > 08 6E 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000129BA6C6260, 16 bytes long.
 Data: <&#224;ml&#186;)           > E0 6D 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000129BA6C6D00, 16 bytes long.
 Data: < Vl&#186;)           > 00 56 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000129BA6C5600, 40 bytes long.
 Data: < ml&#186;)    fE&#188;)   > 00 6D 6C BA 29 01 00 00 80 66 45 BC 29 01 00 00 
{265} normal block at 0x00000129BA6C6940, 16 bytes long.
 Data: <&#192;ml&#186;)           > C0 6D 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000129BA6C5F40, 16 bytes long.
 Data: < ml&#186;)           > 98 6D 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000129BA6BFB90, 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 0x00000129BA6C6CB0, 16 bytes long.
 Data: <pml&#186;)           > 70 6D 6C BA 29 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000129BA6C6D70, 992 bytes long.
 Data: <&#176;ll&#186;)    &#251;k&#186;)   > B0 6C 6C BA 29 01 00 00 90 FB 6B BA 29 01 00 00 
{97} normal block at 0x00000129BA6C0A90, 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 0x00000129BA6BDEC0, 16 bytes long.
 Data: < &#203;j&#186;)           > 80 CB 6A BA 29 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000129BA6ACB80, 40 bytes long.
 Data: <&#192;&#222;k&#186;)     l&#186;)   > C0 DE 6B BA 29 01 00 00 90 0A 6C BA 29 01 00 00 
{74} normal block at 0x00000129BA6BD830, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000129BA6BE690, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000129BA6BE780, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000129BA6BE370, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000129BA6BD970, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000129BA6BE0A0, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000129BA6BD8D0, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000129BA6BE500, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000129BA6BE640, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000129BA6BD9C0, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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