Task 38610757

Name p38_A27_A22_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND7529_1
Workunit 31563243
Created 15 Apr 2026, 12:45:02 UTC
Sent 15 Apr 2026, 12:45:06 UTC
Report deadline 20 Apr 2026, 12:45:06 UTC
Received 15 Apr 2026, 17:33:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 47 min 5 sec
CPU time 4 hours 46 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.80 MB
Peak swap size 6.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:46:05 (4080): wrapper (7.9.26016): starting
07:46:05 (4080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
07:46:06 (4080): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:46:06 (4080): 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
12:32:30 (4080): C:/Windows/system32/cmd.exe exited; CPU time 17184.375000
12:32:30 (4080): 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: 332695863 bytes.
Dumping objects ->
{3835570} normal block at 0x0000026C70590E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000026C70590DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000026C70591250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x0000026C705908B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000026C70591100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x0000026C70687610, 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) : {3835482} normal block at 0x0000026C6E97BCF0, 8 bytes long.
 Data: <  >pl   > 00 00 3E 70 6C 02 00 00 
{3833973} normal block at 0x0000026C6E97BC50, 8 bytes long.
 Data: <&#240;Ynpl   > F0 59 6E 70 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000026C6E9714D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000026C6E972960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000026C6E987F90, 16 bytes long.
 Data: <&#184;&#142; nl           > B8 8E 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026C6E988760, 16 bytes long.
 Data: < &#142; nl           > 90 8E 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026C6E980B90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000026C6E988B20, 16 bytes long.
 Data: <h&#142; nl           > 68 8E 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026C6E9885D0, 16 bytes long.
 Data: <@&#142; nl           > 40 8E 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026C6E987F40, 16 bytes long.
 Data: < &#142; nl           > 18 8E 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026C6E987C70, 16 bytes long.
 Data: <&#240;  nl           > F0 8D 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026C6E9836B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000026C6E9886C0, 16 bytes long.
 Data: <x &#151;nl           > 78 0A 97 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026C6E981190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000026C6E987C20, 16 bytes long.
 Data: <P &#151;nl           > 50 0A 97 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026C6E9881C0, 16 bytes long.
 Data: <( &#151;nl           > 28 0A 97 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026C6E988580, 16 bytes long.
 Data: <  &#151;nl           > 00 0A 97 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026C6E987E00, 16 bytes long.
 Data: <&#216;	&#151;nl           > D8 09 97 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026C6E988670, 16 bytes long.
 Data: <&#176;	&#151;nl           > B0 09 97 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026C6E988AD0, 16 bytes long.
 Data: < 	&#151;nl           > 88 09 97 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026C6E981010, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000026C6E9882B0, 16 bytes long.
 Data: <`	&#151;nl           > 60 09 97 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026C6E970960, 320 bytes long.
 Data: <&#176;&#130; nl      nl   > B0 82 98 6E 6C 02 00 00 10 10 98 6E 6C 02 00 00 
{282} normal block at 0x0000026C6E988710, 16 bytes long.
 Data: <&#208;  nl           > D0 8D 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026C6E988940, 16 bytes long.
 Data: <&#168;  nl           > A8 8D 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026C6E981130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000026C6E987CC0, 16 bytes long.
 Data: <   nl           > 80 8D 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026C6E9810D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000026C6E9884E0, 16 bytes long.
 Data: <&#200;&#140; nl           > C8 8C 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026C6E988300, 16 bytes long.
 Data: <&#160;&#140; nl           > A0 8C 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026C6E987DB0, 16 bytes long.
 Data: <x&#140; nl           > 78 8C 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026C6E9883A0, 16 bytes long.
 Data: <P&#140; nl           > 50 8C 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026C6E988260, 16 bytes long.
 Data: <(&#140; nl           > 28 8C 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026C6E988170, 16 bytes long.
 Data: < &#140; nl           > 00 8C 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026C6E988210, 16 bytes long.
 Data: < 0 nl           > 90 30 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026C6E983090, 40 bytes long.
 Data: < &#130; nl    vhpl   > 10 82 98 6E 6C 02 00 00 10 76 68 70 6C 02 00 00 
{268} normal block at 0x0000026C6E988120, 16 bytes long.
 Data: <&#224;&#139; nl           > E0 8B 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026C6E987EF0, 16 bytes long.
 Data: <&#184;&#139; nl           > B8 8B 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026C6E981490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000026C6E988030, 16 bytes long.
 Data: < &#139; nl           > 90 8B 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026C6E988B90, 992 bytes long.
 Data: <0  nl      nl   > 30 80 98 6E 6C 02 00 00 90 14 98 6E 6C 02 00 00 
{100} normal block at 0x0000026C6E980A70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000026C6E97BC00, 16 bytes long.
 Data: < 1 nl           > 00 31 98 6E 6C 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000026C6E983100, 40 bytes long.
 Data: < &#188;&#151;nl   p  nl   > 00 BC 97 6E 6C 02 00 00 70 0A 98 6E 6C 02 00 00 
{77} normal block at 0x0000026C6E97BB10, 16 bytes long.
 Data: < &#234;&#132;r&#247;           > 80 EA 84 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000026C6E97BAC0, 16 bytes long.
 Data: <@&#233;&#132;r&#247;           > 40 E9 84 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000026C6E97BE80, 16 bytes long.
 Data: <&#248;W r&#247;           > F8 57 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026C6E97BA20, 16 bytes long.
 Data: <&#216;W r&#247;           > D8 57 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026C6E97B5C0, 16 bytes long.
 Data: <P  r&#247;           > 50 04 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026C6E97B9D0, 16 bytes long.
 Data: <0  r&#247;           > 30 04 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026C6E97B700, 16 bytes long.
 Data: <&#224;  r&#247;           > E0 02 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026C6E97BFC0, 16 bytes long.
 Data: <   r&#247;           > 10 04 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026C6E97B980, 16 bytes long.
 Data: <p  r&#247;           > 70 04 81 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026C6E97B8E0, 16 bytes long.
 Data: < &#192; r&#247;           > 18 C0 7F 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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