Task 38625634

Name p38_2_A31_A33_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND5393_0
Workunit 31575810
Created 23 Apr 2026, 21:27:13 UTC
Sent 23 Apr 2026, 21:27:15 UTC
Report deadline 28 Apr 2026, 21:27:15 UTC
Received 24 Apr 2026, 3:23:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602271
Run time 5 hours 52 min 41 sec
CPU time 5 hours 44 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,299.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.14 MB
Peak swap size 5.24 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:29:30 (41800): wrapper (7.9.26016): starting
06:29:30 (41800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
06:29:33 (41800): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:29:33 (41800): 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\17\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\17\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
12:20:30 (41800): C:/Windows/system32/cmd.exe exited; CPU time 20693.593750
12:20:30 (41800): 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: 371221671 bytes.
Dumping objects ->
{3835608} normal block at 0x000001996EA175A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835597} normal block at 0x000001996EA170D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x000001996EA174C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835575} normal block at 0x000001996EA173E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000001996EA171B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835533} normal block at 0x00000199707DF6F0, 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) : {3835520} normal block at 0x000001996E9E8510, 8 bytes long.
 Data: <  )p    > 00 00 29 70 99 01 00 00 
{3834071} normal block at 0x000001996E9E8B00, 8 bytes long.
 Data: <@&#170;&#131;p    > 40 AA 83 70 99 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001996E9F1680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001996E9DC520, 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 0x000001996E9F2EE0, 16 bytes long.
 Data: <&#184;M&#159;n            > B8 4D 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001996E9F2DF0, 16 bytes long.
 Data: < M&#159;n            > 90 4D 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001996E9E7400, 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 0x000001996E9F2D00, 16 bytes long.
 Data: <hM&#159;n            > 68 4D 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001996E9F2710, 16 bytes long.
 Data: <@M&#159;n            > 40 4D 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001996E9F35C0, 16 bytes long.
 Data: < M&#159;n            > 18 4D 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001996E9F2AD0, 16 bytes long.
 Data: <&#240;L&#159;n            > F0 4C 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001996E9EF6D0, 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 0x000001996E9F34D0, 16 bytes long.
 Data: <X%&#159;n            > 58 25 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001996E9E82A0, 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 0x000001996E9F3070, 16 bytes long.
 Data: <0%&#159;n            > 30 25 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001996E9F3520, 16 bytes long.
 Data: < %&#159;n            > 08 25 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001996E9F2A80, 16 bytes long.
 Data: <&#224;$&#159;n            > E0 24 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001996E9F2DA0, 16 bytes long.
 Data: <&#184;$&#159;n            > B8 24 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001996E9F2BC0, 16 bytes long.
 Data: < $&#159;n            > 90 24 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001996E9F2760, 16 bytes long.
 Data: <h$&#159;n            > 68 24 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001996E9E8240, 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 0x000001996E9F3570, 16 bytes long.
 Data: <@$&#159;n            > 40 24 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001996E9F2440, 320 bytes long.
 Data: <p5&#159;n    @&#130;&#158;n    > 70 35 9F 6E 99 01 00 00 40 82 9E 6E 99 01 00 00 
{279} normal block at 0x000001996E9F2E90, 16 bytes long.
 Data: <&#208;L&#159;n            > D0 4C 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001996E9F32F0, 16 bytes long.
 Data: <&#168;L&#159;n            > A8 4C 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001996E9E7820, 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 0x000001996E9F32A0, 16 bytes long.
 Data: < L&#159;n            > 80 4C 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001996E9E7700, 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 0x000001996E9F28A0, 16 bytes long.
 Data: <&#200;K&#159;n            > C8 4B 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001996E9F3340, 16 bytes long.
 Data: <&#160;K&#159;n            > A0 4B 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001996E9F2850, 16 bytes long.
 Data: <xK&#159;n            > 78 4B 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001996E9F2A30, 16 bytes long.
 Data: <PK&#159;n            > 50 4B 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001996E9F2C60, 16 bytes long.
 Data: <(K&#159;n            > 28 4B 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001996E9F3160, 16 bytes long.
 Data: < K&#159;n            > 00 4B 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001996E9F26C0, 16 bytes long.
 Data: <&#240;&#245;&#158;n            > F0 F5 9E 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001996E9EF5F0, 40 bytes long.
 Data: <&#192;&&#159;n    &#240;&#246;}p    > C0 26 9F 6E 99 01 00 00 F0 F6 7D 70 99 01 00 00 
{265} normal block at 0x000001996E9F3110, 16 bytes long.
 Data: <&#224;J&#159;n            > E0 4A 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001996E9F2C10, 16 bytes long.
 Data: <&#184;J&#159;n            > B8 4A 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001996E9E73A0, 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 0x000001996E9F3480, 16 bytes long.
 Data: < J&#159;n            > 90 4A 9F 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001996E9F4A90, 992 bytes long.
 Data: < 4&#159;n    &#160;s&#158;n    > 80 34 9F 6E 99 01 00 00 A0 73 9E 6E 99 01 00 00 
{97} normal block at 0x000001996E9E78E0, 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 0x000001996E9E8DD0, 16 bytes long.
 Data: <&#240;&#252;&#158;n            > F0 FC 9E 6E 99 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001996E9EFCF0, 40 bytes long.
 Data: <&#208; &#158;n    &#224;x&#158;n    > D0 8D 9E 6E 99 01 00 00 E0 78 9E 6E 99 01 00 00 
{72} normal block at 0x000001996E9E8AB0, 16 bytes long.
 Data: < &#234;6&#220;&#246;           > 80 EA 36 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001996E9E9140, 16 bytes long.
 Data: <@&#233;6&#220;&#246;           > 40 E9 36 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001996E9E9000, 16 bytes long.
 Data: <&#248;W3&#220;&#246;           > F8 57 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001996E9E92D0, 16 bytes long.
 Data: <&#216;W3&#220;&#246;           > D8 57 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001996E9E87E0, 16 bytes long.
 Data: <P 3&#220;&#246;           > 50 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001996E9E8560, 16 bytes long.
 Data: <0 3&#220;&#246;           > 30 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001996E9E8880, 16 bytes long.
 Data: <&#224; 3&#220;&#246;           > E0 02 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001996E9E8EC0, 16 bytes long.
 Data: <  3&#220;&#246;           > 10 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001996E9E8420, 16 bytes long.
 Data: <p 3&#220;&#246;           > 70 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001996E9E86A0, 16 bytes long.
 Data: < &#192;1&#220;&#246;           > 18 C0 31 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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