Task 38637298

Name shp2_A20_A10_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND8189_0
Workunit 31585360
Created 29 Apr 2026, 14:35:54 UTC
Sent 29 Apr 2026, 14:36:03 UTC
Report deadline 4 May 2026, 14:36:03 UTC
Received 30 Apr 2026, 23:15:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 4 hours 36 min 56 sec
CPU time 4 hours 36 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 920.55 MB
Peak swap size 13.34 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:41:22 (29152): wrapper (7.9.26016): starting
14:41:22 (29152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
14:41:23 (29152): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:41:23 (29152): 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\32\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\32\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
19:13:14 (29152): C:/Windows/system32/cmd.exe exited; CPU time 16616.015625
19:13:14 (29152): 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: 304435515 bytes.
Dumping objects ->
{3835195} normal block at 0x000002750A6345C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002750A634320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002750A6341D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000002750A634080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000002750A634550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000002750C8D3520, 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) : {3835107} normal block at 0x000002750A62CF20, 8 bytes long.
 Data: <  W u   > 00 00 57 0A 75 02 00 00 
{3833959} normal block at 0x000002750A62D3D0, 8 bytes long.
 Data: <&#160; &#150; u   > A0 10 96 0C 75 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002750A61FF60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002750A627FF0, 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 0x000002750A635520, 16 bytes long.
 Data: <&#184;]c u           > B8 5D 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002750A6354D0, 16 bytes long.
 Data: < ]c u           > 90 5D 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002750A630C90, 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 0x000002750A634DF0, 16 bytes long.
 Data: <h]c u           > 68 5D 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002750A634F30, 16 bytes long.
 Data: <@]c u           > 40 5D 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002750A635750, 16 bytes long.
 Data: < ]c u           > 18 5D 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002750A634D50, 16 bytes long.
 Data: <&#240;\c u           > F0 5C 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002750A633EC0, 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 0x000002750A634C10, 16 bytes long.
 Data: <(&#235;a u           > 28 EB 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002750A630B10, 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 0x000002750A634F80, 16 bytes long.
 Data: < &#235;a u           > 00 EB 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002750A635070, 16 bytes long.
 Data: <&#216;&#234;a u           > D8 EA 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002750A634CB0, 16 bytes long.
 Data: <&#176;&#234;a u           > B0 EA 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002750A6358E0, 16 bytes long.
 Data: < &#234;a u           > 88 EA 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002750A634FD0, 16 bytes long.
 Data: <`&#234;a u           > 60 EA 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002750A6350C0, 16 bytes long.
 Data: <8&#234;a u           > 38 EA 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002750A630A50, 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 0x000002750A635890, 16 bytes long.
 Data: < &#234;a u           > 10 EA 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002750A61EA10, 320 bytes long.
 Data: < Xc u   P c u   > 90 58 63 0A 75 02 00 00 50 0A 63 0A 75 02 00 00 
{275} normal block at 0x000002750A635160, 16 bytes long.
 Data: <&#208;\c u           > D0 5C 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002750A634B20, 16 bytes long.
 Data: <&#168;\c u           > A8 5C 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002750A630BD0, 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 0x000002750A635340, 16 bytes long.
 Data: < \c u           > 80 5C 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002750A630C30, 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 0x000002750A6353E0, 16 bytes long.
 Data: <&#200;[c u           > C8 5B 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002750A634AD0, 16 bytes long.
 Data: <&#160;[c u           > A0 5B 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002750A635250, 16 bytes long.
 Data: <x[c u           > 78 5B 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002750A635A20, 16 bytes long.
 Data: <P[c u           > 50 5B 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002750A635200, 16 bytes long.
 Data: <([c u           > 28 5B 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002750A634BC0, 16 bytes long.
 Data: < [c u           > 00 5B 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002750A6359D0, 16 bytes long.
 Data: <&#240;@c u           > F0 40 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002750A6340F0, 40 bytes long.
 Data: <&#208;Yc u    5  u   > D0 59 63 0A 75 02 00 00 20 35 8D 0C 75 02 00 00 
{261} normal block at 0x000002750A635480, 16 bytes long.
 Data: <&#224;Zc u           > E0 5A 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002750A634B70, 16 bytes long.
 Data: <&#184;Zc u           > B8 5A 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002750A6307B0, 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 0x000002750A635110, 16 bytes long.
 Data: < Zc u           > 90 5A 63 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002750A635A90, 992 bytes long.
 Data: < Qc u   &#176; c u   > 10 51 63 0A 75 02 00 00 B0 07 63 0A 75 02 00 00 
{93} normal block at 0x000002750A62FE50, 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 0x000002750A62CDE0, 16 bytes long.
 Data: <&#224;&#192;a u           > E0 C0 61 0A 75 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002750A61C0E0, 40 bytes long.
 Data: <&#224;&#205;b u   P&#254;b u   > E0 CD 62 0A 75 02 00 00 50 FE 62 0A 75 02 00 00 
{70} normal block at 0x000002750A62CC00, 16 bytes long.
 Data: < &#234;)&#238;&#247;           > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002750A62D290, 16 bytes long.
 Data: <@&#233;)&#238;&#247;           > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002750A62D330, 16 bytes long.
 Data: <&#248;W&&#238;&#247;           > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002750A62CA20, 16 bytes long.
 Data: <&#216;W&&#238;&#247;           > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002750A62C700, 16 bytes long.
 Data: <P &&#238;&#247;           > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002750A62CFC0, 16 bytes long.
 Data: <0 &&#238;&#247;           > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002750A62C520, 16 bytes long.
 Data: <&#224; &&#238;&#247;           > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002750A62CCF0, 16 bytes long.
 Data: <  &&#238;&#247;           > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002750A62CBB0, 16 bytes long.
 Data: <p &&#238;&#247;           > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002750A62D010, 16 bytes long.
 Data: < &#192;$&#238;&#247;           > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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