Task 38622668

Name p38_2_A05_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND2909_0
Workunit 31573387
Created 20 Apr 2026, 21:07:30 UTC
Sent 20 Apr 2026, 21:07:31 UTC
Report deadline 25 Apr 2026, 21:07:31 UTC
Received 21 Apr 2026, 0:10:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615825
Run time 3 hours 1 min 46 sec
CPU time 3 hours 0 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,910.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.31 MB
Peak swap size 6.94 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:08:22 (36500): wrapper (7.9.26016): starting
05:08:22 (36500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
05:08:23 (36500): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:08:23 (36500): 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
08:09:57 (36500): C:/Windows/system32/cmd.exe exited; CPU time 10854.109375
08:09:57 (36500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 227038303 bytes.
Dumping objects ->
{3835790} normal block at 0x0000021D9FC38C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835779} normal block at 0x0000021D9FC38800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835768} normal block at 0x0000021D9FC38F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835757} normal block at 0x0000021D9FC389C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835746} normal block at 0x0000021D9DF76900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835715} normal block at 0x0000021D9FBEBD90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835704} normal block at 0x0000021D9FB10E30, 160 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) : {3835701} normal block at 0x0000021D9DF6A860, 8 bytes long.
 Data: <  &#239;     > 00 00 EF 9D 1D 02 00 00 
{3834819} normal block at 0x0000021D9FB108F0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000021D9DF6AD60, 8 bytes long.
 Data: < c&#196;&#159;    > 20 63 C4 9F 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021D9DF62350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021D9DF62820, 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 0x0000021D9DF77810, 16 bytes long.
 Data: < &#135;&#247;             > 88 87 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021D9DF78300, 16 bytes long.
 Data: <`&#135;&#247;             > 60 87 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021D9DF71150, 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 0x0000021D9DF77CC0, 16 bytes long.
 Data: <8&#135;&#247;             > 38 87 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021D9DF78080, 16 bytes long.
 Data: < &#135;&#247;             > 10 87 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D9DF783F0, 16 bytes long.
 Data: <&#232;&#134;&#247;             > E8 86 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D9DF78170, 16 bytes long.
 Data: <&#192;&#134;&#247;             > C0 86 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021D9DF76D60, 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 0x0000021D9DF777C0, 16 bytes long.
 Data: <&#248;8&#246;             > F8 38 F6 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D9DF70D90, 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 0x0000021D9DF78350, 16 bytes long.
 Data: <&#208;8&#246;             > D0 38 F6 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D9DF77590, 16 bytes long.
 Data: <&#168;8&#246;             > A8 38 F6 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D9DF77FE0, 16 bytes long.
 Data: < 8&#246;             > 80 38 F6 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021D9DF77540, 16 bytes long.
 Data: <X8&#246;             > 58 38 F6 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021D9DF77B80, 16 bytes long.
 Data: <08&#246;             > 30 38 F6 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D9DF782B0, 16 bytes long.
 Data: < 8&#246;             > 08 38 F6 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D9DF710F0, 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 0x0000021D9DF77E00, 16 bytes long.
 Data: <&#224;7&#246;             > E0 37 F6 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D9DF637E0, 320 bytes long.
 Data: < ~&#247;     &#240; &#247;     > 00 7E F7 9D 1D 02 00 00 F0 10 F7 9D 1D 02 00 00 
{279} normal block at 0x0000021D9DF776D0, 16 bytes long.
 Data: <&#160;&#134;&#247;             > A0 86 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D9DF77B30, 16 bytes long.
 Data: <x&#134;&#247;             > 78 86 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021D9DF71450, 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 0x0000021D9DF77C70, 16 bytes long.
 Data: <P&#134;&#247;             > 50 86 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021D9DF71090, 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 0x0000021D9DF77770, 16 bytes long.
 Data: < &#133;&#247;             > 98 85 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D9DF778B0, 16 bytes long.
 Data: <p&#133;&#247;             > 70 85 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021D9DF77A40, 16 bytes long.
 Data: <H&#133;&#247;             > 48 85 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D9DF77860, 16 bytes long.
 Data: < &#133;&#247;             > 20 85 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021D9DF781C0, 16 bytes long.
 Data: <&#248;&#132;&#247;             > F8 84 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D9DF77680, 16 bytes long.
 Data: <&#208;&#132;&#247;             > D0 84 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D9DF783A0, 16 bytes long.
 Data: < l&#247;             > 80 6C F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D9DF76C80, 40 bytes long.
 Data: <&#160;&#131;&#247;      &#189;&#190;&#159;    > A0 83 F7 9D 1D 02 00 00 90 BD BE 9F 1D 02 00 00 
{265} normal block at 0x0000021D9DF78210, 16 bytes long.
 Data: <&#176;&#132;&#247;             > B0 84 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D9DF780D0, 16 bytes long.
 Data: < &#132;&#247;             > 88 84 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D9DF71270, 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 0x0000021D9DF77DB0, 16 bytes long.
 Data: <`&#132;&#247;             > 60 84 F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021D9DF78460, 992 bytes long.
 Data: <&#176;}&#247;     p &#247;     > B0 7D F7 9D 1D 02 00 00 70 12 F7 9D 1D 02 00 00 
{97} normal block at 0x0000021D9DF70EB0, 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 0x0000021D9DF6A9F0, 16 bytes long.
 Data: < o&#247;             > 90 6F F7 9D 1D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021D9DF76F90, 40 bytes long.
 Data: <&#240;&#169;&#246;     &#176; &#247;     > F0 A9 F6 9D 1D 02 00 00 B0 0E F7 9D 1D 02 00 00 
{74} normal block at 0x0000021D9DF6A9A0, 16 bytes long.
 Data: < &#234;&#239; &#247;           > 80 EA EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021D9DF6A680, 16 bytes long.
 Data: <@&#233;&#239; &#247;           > 40 E9 EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021D9DF6AD10, 16 bytes long.
 Data: <&#248;W&#236; &#247;           > F8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021D9DF6AEA0, 16 bytes long.
 Data: <&#216;W&#236; &#247;           > D8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021D9DF6B210, 16 bytes long.
 Data: <P &#236; &#247;           > 50 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021D9DF6A5E0, 16 bytes long.
 Data: <0 &#236; &#247;           > 30 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D9DF6B2B0, 16 bytes long.
 Data: <&#224; &#236; &#247;           > E0 02 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D9DF6AFE0, 16 bytes long.
 Data: <  &#236; &#247;           > 10 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D9DF6A810, 16 bytes long.
 Data: <p &#236; &#247;           > 70 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D9DF6A900, 16 bytes long.
 Data: < &#192;&#234; &#247;           > 18 C0 EA 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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