Task 38642891

Name p38_3_A07_A23_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND6101_1
Workunit 31589321
Created 7 May 2026, 5:41:10 UTC
Sent 7 May 2026, 5:41:18 UTC
Report deadline 12 May 2026, 5:41:18 UTC
Received 8 May 2026, 3:57:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597727
Run time 22 hours 9 min 20 sec
CPU time 17 hours 31 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,611.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.60 MB
Peak swap size 6.83 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:45:36 (7544): wrapper (7.9.26016): starting
01:45:36 (7544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
01:45:37 (7544): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:45:37 (7544): 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\0\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\0\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
23:55:55 (7544): C:/Windows/system32/cmd.exe exited; CPU time 63096.421875
23:55:55 (7544): 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: 1889110455 bytes.
Dumping objects ->
{3835540} normal block at 0x000001F3C08FD080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x000001F3C08FD470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x000001F3C08FD0F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835507} normal block at 0x000001F3C08FCEC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835496} normal block at 0x000001F3C08FCAD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835465} normal block at 0x000001F3C254D450, 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) : {3835452} normal block at 0x000001F3C08CDA80, 8 bytes long.
 Data: <  &#209;&#192;&#243;   > 00 00 D1 C0 F3 01 00 00 
{3833969} normal block at 0x000001F3C08CE980, 8 bytes long.
 Data: <  V&#194;&#243;   > 90 1A 56 C2 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F3C08CC5D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F3C08C4AC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001F3C08D9600, 16 bytes long.
 Data: <h&#166; &#192;&#243;           > 68 A6 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F3C08D95B0, 16 bytes long.
 Data: <@&#166; &#192;&#243;           > 40 A6 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F3C08D3390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001F3C08DA050, 16 bytes long.
 Data: < &#166; &#192;&#243;           > 18 A6 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F3C08D9CE0, 16 bytes long.
 Data: <&#240;&#165; &#192;&#243;           > F0 A5 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F3C08DA000, 16 bytes long.
 Data: <&#200;&#165; &#192;&#243;           > C8 A5 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F3C08D9560, 16 bytes long.
 Data: <&#160;&#165; &#192;&#243;           > A0 A5 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F3C08D5020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001F3C08D9C90, 16 bytes long.
 Data: < &#235;&#139;&#192;&#243;           > 88 EB 8B C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F3C08D39F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001F3C08D9A10, 16 bytes long.
 Data: <`&#235;&#139;&#192;&#243;           > 60 EB 8B C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F3C08D9B50, 16 bytes long.
 Data: <8&#235;&#139;&#192;&#243;           > 38 EB 8B C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F3C08D9790, 16 bytes long.
 Data: < &#235;&#139;&#192;&#243;           > 10 EB 8B C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F3C08D9C40, 16 bytes long.
 Data: <&#232;&#234;&#139;&#192;&#243;           > E8 EA 8B C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F3C08DA280, 16 bytes long.
 Data: <&#192;&#234;&#139;&#192;&#243;           > C0 EA 8B C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F3C08D9B00, 16 bytes long.
 Data: < &#234;&#139;&#192;&#243;           > 98 EA 8B C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F3C08D3AB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001F3C08D99C0, 16 bytes long.
 Data: <p&#234;&#139;&#192;&#243;           > 70 EA 8B C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3C08BEA70, 320 bytes long.
 Data: <&#192;  &#192;&#243;   &#176;: &#192;&#243;   > C0 99 8D C0 F3 01 00 00 B0 3A 8D C0 F3 01 00 00 
{280} normal block at 0x000001F3C08D9E20, 16 bytes long.
 Data: < &#165; &#192;&#243;           > 80 A5 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3C08D9BF0, 16 bytes long.
 Data: <X&#165; &#192;&#243;           > 58 A5 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3C08D3810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001F3C08D9AB0, 16 bytes long.
 Data: <0&#165; &#192;&#243;           > 30 A5 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F3C08D3750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001F3C08DA1E0, 16 bytes long.
 Data: <x&#164; &#192;&#243;           > 78 A4 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F3C08D9920, 16 bytes long.
 Data: <P&#164; &#192;&#243;           > 50 A4 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F3C08D9E70, 16 bytes long.
 Data: <(&#164; &#192;&#243;           > 28 A4 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F3C08DA190, 16 bytes long.
 Data: < &#164; &#192;&#243;           > 00 A4 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F3C08DA140, 16 bytes long.
 Data: <&#216;&#163; &#192;&#243;           > D8 A3 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F3C08D98D0, 16 bytes long.
 Data: <&#176;&#163; &#192;&#243;           > B0 A3 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F3C08D9880, 16 bytes long.
 Data: <&#192;K &#192;&#243;           > C0 4B 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F3C08D4BC0, 40 bytes long.
 Data: <   &#192;&#243;   P&#212;T&#194;&#243;   > 80 98 8D C0 F3 01 00 00 50 D4 54 C2 F3 01 00 00 
{266} normal block at 0x000001F3C08D9BA0, 16 bytes long.
 Data: < &#163; &#192;&#243;           > 90 A3 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F3C08D9A60, 16 bytes long.
 Data: <h&#163; &#192;&#243;           > 68 A3 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F3C08D33F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001F3C08D9830, 16 bytes long.
 Data: <@&#163; &#192;&#243;           > 40 A3 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F3C08DA340, 992 bytes long.
 Data: <0  &#192;&#243;   &#240;3 &#192;&#243;   > 30 98 8D C0 F3 01 00 00 F0 33 8D C0 F3 01 00 00 
{98} normal block at 0x000001F3C08D3210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001F3C08CDC60, 16 bytes long.
 Data: < I &#192;&#243;           > 90 49 8D C0 F3 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001F3C08D4990, 40 bytes long.
 Data: <`&#220;&#140;&#192;&#243;    2 &#192;&#243;   > 60 DC 8C C0 F3 01 00 00 10 32 8D C0 F3 01 00 00 
{75} normal block at 0x000001F3C08CE110, 16 bytes long.
 Data: < &#234;H&#233;&#246;           > 80 EA 48 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F3C08CE0C0, 16 bytes long.
 Data: <@&#233;H&#233;&#246;           > 40 E9 48 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F3C08CE070, 16 bytes long.
 Data: <&#248;WE&#233;&#246;           > F8 57 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F3C08CDD50, 16 bytes long.
 Data: <&#216;WE&#233;&#246;           > D8 57 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F3C08CDEE0, 16 bytes long.
 Data: <P E&#233;&#246;           > 50 04 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F3C08CE610, 16 bytes long.
 Data: <0 E&#233;&#246;           > 30 04 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F3C08CE520, 16 bytes long.
 Data: <&#224; E&#233;&#246;           > E0 02 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F3C08CE660, 16 bytes long.
 Data: <  E&#233;&#246;           > 10 04 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F3C08CE200, 16 bytes long.
 Data: <p E&#233;&#246;           > 70 04 45 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F3C08CE020, 16 bytes long.
 Data: < &#192;C&#233;&#246;           > 18 C0 43 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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