Task 38623439

Name p38_2_A04_A29_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND8375_1
Workunit 31574041
Created 21 Apr 2026, 12:53:45 UTC
Sent 21 Apr 2026, 12:53:49 UTC
Report deadline 26 Apr 2026, 12:53:49 UTC
Received 21 Apr 2026, 16:43:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 3 hours 0 min 21 sec
CPU time 2 hours 59 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.07 MB
Peak swap size 8.52 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:43:09 (24660): wrapper (7.9.26016): starting
15:43:09 (24660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
15:43:10 (24660): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:43:10 (24660): 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\3\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\3\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
18:42:47 (24660): C:/Windows/system32/cmd.exe exited; CPU time 10781.453125
18:42:47 (24660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 168769215 bytes.
Dumping objects ->
{3835243} normal block at 0x00000218AF289B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000218AF289320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000218AF289710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x00000218AF289A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000218AF289400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x00000218AF228150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x00000218AF24E9E0, 102 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) : {3835154} normal block at 0x00000218AD37D8F0, 8 bytes long.
 Data: <   &#173;    > 00 00 90 AD 18 02 00 00 
{3834547} normal block at 0x00000218AF24E7D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000218AD37DC60, 8 bytes long.
 Data: <&#176;&#218;6&#173;    > B0 DA 36 AD 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000218AD370CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000218AD372910, 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 0x00000218AD385C60, 16 bytes long.
 Data: <8k8&#173;            > 38 6B 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000218AD3864D0, 16 bytes long.
 Data: < k8&#173;            > 10 6B 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000218AD381090, 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 0x00000218AD386390, 16 bytes long.
 Data: <&#232;j8&#173;            > E8 6A 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000218AD386480, 16 bytes long.
 Data: <&#192;j8&#173;            > C0 6A 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000218AD386660, 16 bytes long.
 Data: < j8&#173;            > 98 6A 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000218AD386200, 16 bytes long.
 Data: <pj8&#173;            > 70 6A 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000218AD384310, 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 0x00000218AD386110, 16 bytes long.
 Data: <H+7&#173;            > 48 2B 37 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000218AD3813F0, 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 0x00000218AD385BC0, 16 bytes long.
 Data: < +7&#173;            > 20 2B 37 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000218AD3862F0, 16 bytes long.
 Data: <&#248;*7&#173;            > F8 2A 37 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218AD3867A0, 16 bytes long.
 Data: <&#208;*7&#173;            > D0 2A 37 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000218AD3860C0, 16 bytes long.
 Data: <&#168;*7&#173;            > A8 2A 37 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218AD385F80, 16 bytes long.
 Data: < *7&#173;            > 80 2A 37 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000218AD386610, 16 bytes long.
 Data: <X*7&#173;            > 58 2A 37 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000218AD381150, 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 0x00000218AD385F30, 16 bytes long.
 Data: <0*7&#173;            > 30 2A 37 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000218AD372A30, 320 bytes long.
 Data: <0_8&#173;    P 8&#173;    > 30 5F 38 AD 18 02 00 00 50 11 38 AD 18 02 00 00 
{277} normal block at 0x00000218AD385AD0, 16 bytes long.
 Data: <Pj8&#173;            > 50 6A 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000218AD386250, 16 bytes long.
 Data: <(j8&#173;            > 28 6A 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218AD380CD0, 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 0x00000218AD3866B0, 16 bytes long.
 Data: < j8&#173;            > 00 6A 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218AD381390, 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 0x00000218AD385D00, 16 bytes long.
 Data: <Hi8&#173;            > 48 69 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218AD386070, 16 bytes long.
 Data: < i8&#173;            > 20 69 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000218AD385EE0, 16 bytes long.
 Data: <&#248;h8&#173;            > F8 68 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000218AD385E90, 16 bytes long.
 Data: <&#208;h8&#173;            > D0 68 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000218AD386020, 16 bytes long.
 Data: <&#168;h8&#173;            > A8 68 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218AD385990, 16 bytes long.
 Data: < h8&#173;            > 80 68 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000218AD386750, 16 bytes long.
 Data: <&#176;E8&#173;            > B0 45 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000218AD3845B0, 40 bytes long.
 Data: <Pg8&#173;    P "&#175;    > 50 67 38 AD 18 02 00 00 50 81 22 AF 18 02 00 00 
{263} normal block at 0x00000218AD385B20, 16 bytes long.
 Data: <`h8&#173;            > 60 68 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000218AD386520, 16 bytes long.
 Data: <8h8&#173;            > 38 68 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000218AD381330, 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 0x00000218AD385DA0, 16 bytes long.
 Data: < h8&#173;            > 10 68 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000218AD386810, 992 bytes long.
 Data: <&#160;]8&#173;    0 8&#173;    > A0 5D 38 AD 18 02 00 00 30 13 38 AD 18 02 00 00 
{95} normal block at 0x00000218AD380D90, 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 0x00000218AD37DE40, 16 bytes long.
 Data: < C8&#173;            > 80 43 38 AD 18 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000218AD384380, 40 bytes long.
 Data: <@&#222;7&#173;      8&#173;    > 40 DE 37 AD 18 02 00 00 90 0D 38 AD 18 02 00 00 
{72} normal block at 0x00000218AD37DF30, 16 bytes long.
 Data: < &#234;&#162; &#246;           > 80 EA A2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000218AD37DEE0, 16 bytes long.
 Data: <@&#233;&#162; &#246;           > 40 E9 A2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000218AD37E070, 16 bytes long.
 Data: <&#248;W&#159; &#246;           > F8 57 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000218AD37DDF0, 16 bytes long.
 Data: <&#216;W&#159; &#246;           > D8 57 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000218AD37D7B0, 16 bytes long.
 Data: <P &#159; &#246;           > 50 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000218AD37D8A0, 16 bytes long.
 Data: <0 &#159; &#246;           > 30 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000218AD37D620, 16 bytes long.
 Data: <&#224; &#159; &#246;           > E0 02 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000218AD37DC10, 16 bytes long.
 Data: <  &#159; &#246;           > 10 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000218AD37DBC0, 16 bytes long.
 Data: <p &#159; &#246;           > 70 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000218AD37DB70, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 9D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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