Task 38638188

Name shp2_A18_A04_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND9337_1
Workunit 31586019
Created 30 Apr 2026, 2:27:49 UTC
Sent 30 Apr 2026, 2:28:15 UTC
Report deadline 5 May 2026, 2:28:15 UTC
Received 30 Apr 2026, 23:03:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 7 hours 41 min 18 sec
CPU time 7 hours 23 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 929.30 MB
Peak swap size 10.24 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:06:13 (22080): wrapper (7.9.26016): starting
17:06:13 (22080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
17:06:27 (22080): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:06:32 (22080): 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
01:03:15 (22080): C:/Windows/system32/cmd.exe exited; CPU time 26606.156250
01:03:15 (22080): 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: 337885681 bytes.
Dumping objects ->
{3835204} normal block at 0x000002B7D64E5CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000002B7D64E5C50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000002B7D64E5B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x000002B7D64E5B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x000002B7D64E5A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x000002B7D81D96C0, 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) : {3835115} normal block at 0x000002B7D64DCE10, 8 bytes long.
 Data: <  F&#214;&#183;   > 00 00 46 D6 B7 02 00 00 
{3833963} normal block at 0x000002B7D64DD3B0, 8 bytes long.
 Data: < &#214;L&#214;&#183;   > 90 D6 4C D6 B7 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B7D64D15F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B7D64CE840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002B7D64E4830, 16 bytes long.
 Data: <&#184;cN&#214;&#183;           > B8 63 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B7D64E5140, 16 bytes long.
 Data: < cN&#214;&#183;           > 90 63 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B7D64E10C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002B7D64E5230, 16 bytes long.
 Data: <hcN&#214;&#183;           > 68 63 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B7D64E4AB0, 16 bytes long.
 Data: <@cN&#214;&#183;           > 40 63 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B7D64E4970, 16 bytes long.
 Data: < cN&#214;&#183;           > 18 63 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B7D64E4A60, 16 bytes long.
 Data: <&#240;bN&#214;&#183;           > F0 62 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B7D64E5940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002B7D64E4B50, 16 bytes long.
 Data: <H M&#214;&#183;           > 48 00 4D D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B7D64E0700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002B7D64E47E0, 16 bytes long.
 Data: <  M&#214;&#183;           > 20 00 4D D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B7D64E4740, 16 bytes long.
 Data: <&#248;&#255;L&#214;&#183;           > F8 FF 4C D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B7D64E4920, 16 bytes long.
 Data: <&#208;&#255;L&#214;&#183;           > D0 FF 4C D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B7D64E4C40, 16 bytes long.
 Data: <&#168;&#255;L&#214;&#183;           > A8 FF 4C D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B7D64E4C90, 16 bytes long.
 Data: < &#255;L&#214;&#183;           > 80 FF 4C D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B7D64E4600, 16 bytes long.
 Data: <X&#255;L&#214;&#183;           > 58 FF 4C D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B7D64E13C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002B7D64E46F0, 16 bytes long.
 Data: <0&#255;L&#214;&#183;           > 30 FF 4C D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B7D64CFF30, 320 bytes long.
 Data: <&#240;FN&#214;&#183;   &#192; N&#214;&#183;   > F0 46 4E D6 B7 02 00 00 C0 13 4E D6 B7 02 00 00 
{277} normal block at 0x000002B7D64E44C0, 16 bytes long.
 Data: <&#208;bN&#214;&#183;           > D0 62 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B7D64E5280, 16 bytes long.
 Data: <&#168;bN&#214;&#183;           > A8 62 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B7D64E0C40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002B7D64E4880, 16 bytes long.
 Data: < bN&#214;&#183;           > 80 62 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B7D64E1000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002B7D64E5370, 16 bytes long.
 Data: <&#200;aN&#214;&#183;           > C8 61 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B7D64E4EC0, 16 bytes long.
 Data: <&#160;aN&#214;&#183;           > A0 61 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B7D64E46A0, 16 bytes long.
 Data: <xaN&#214;&#183;           > 78 61 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B7D64E51E0, 16 bytes long.
 Data: <PaN&#214;&#183;           > 50 61 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B7D64E4BA0, 16 bytes long.
 Data: <(aN&#214;&#183;           > 28 61 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B7D64E48D0, 16 bytes long.
 Data: < aN&#214;&#183;           > 00 61 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B7D64E4DD0, 16 bytes long.
 Data: <&#208;XN&#214;&#183;           > D0 58 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B7D64E58D0, 40 bytes long.
 Data: <&#208;MN&#214;&#183;   &#192;&#150; &#216;&#183;   > D0 4D 4E D6 B7 02 00 00 C0 96 1D D8 B7 02 00 00 
{263} normal block at 0x000002B7D64E50F0, 16 bytes long.
 Data: <&#224;`N&#214;&#183;           > E0 60 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B7D64E4E70, 16 bytes long.
 Data: <&#184;`N&#214;&#183;           > B8 60 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B7D64E0BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002B7D64E4790, 16 bytes long.
 Data: < `N&#214;&#183;           > 90 60 4E D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B7D64E6090, 992 bytes long.
 Data: < GN&#214;&#183;   &#224; N&#214;&#183;   > 90 47 4E D6 B7 02 00 00 E0 0B 4E D6 B7 02 00 00 
{95} normal block at 0x000002B7D64E1060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002B7D64DD450, 16 bytes long.
 Data: <&#192;&#252;L&#214;&#183;           > C0 FC 4C D6 B7 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002B7D64CFCC0, 40 bytes long.
 Data: <P&#212;M&#214;&#183;   ` N&#214;&#183;   > 50 D4 4D D6 B7 02 00 00 60 10 4E D6 B7 02 00 00 
{72} normal block at 0x000002B7D64DDBD0, 16 bytes long.
 Data: < &#234;&#159;Y&#246;           > 80 EA 9F 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B7D64DDC70, 16 bytes long.
 Data: <@&#233;&#159;Y&#246;           > 40 E9 9F 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B7D64DD9F0, 16 bytes long.
 Data: <&#248;W&#156;Y&#246;           > F8 57 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B7D64DD4A0, 16 bytes long.
 Data: <&#216;W&#156;Y&#246;           > D8 57 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B7D64DDB80, 16 bytes long.
 Data: <P &#156;Y&#246;           > 50 04 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B7D64DD9A0, 16 bytes long.
 Data: <0 &#156;Y&#246;           > 30 04 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B7D64DD2C0, 16 bytes long.
 Data: <&#224; &#156;Y&#246;           > E0 02 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B7D64DD6D0, 16 bytes long.
 Data: <  &#156;Y&#246;           > 10 04 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B7D64DD310, 16 bytes long.
 Data: <p &#156;Y&#246;           > 70 04 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B7D64DDB30, 16 bytes long.
 Data: < &#192;&#154;Y&#246;           > 18 C0 9A 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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