Task 38624467

Name p38_2_A13_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND5902_0
Workunit 31574844
Created 23 Apr 2026, 1:13:55 UTC
Sent 23 Apr 2026, 1:14:01 UTC
Report deadline 28 Apr 2026, 1:14:01 UTC
Received 23 Apr 2026, 6:18:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 4 hours 18 min 8 sec
CPU time 4 hours 18 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 656.42 MB
Peak swap size 6.88 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:05:46 (30240): wrapper (7.9.26016): starting
04:05:46 (30240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
04:05:47 (30240): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:05:47 (30240): 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\5\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\5\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
08:17:56 (30240): C:/Windows/system32/cmd.exe exited; CPU time 15488.265625
08:17:56 (30240): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 272838587 bytes.
Dumping objects ->
{3835260} normal block at 0x000001BCA66671B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001BCA6666C70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001BCA6666E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001BCA66669D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001BCA66670D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001BCA81BC640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001BCA8194330, 141 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) : {3835171} normal block at 0x000001BCA6636E90, 8 bytes long.
 Data: <  &#244;&#167;&#188;   > 00 00 F4 A7 BC 01 00 00 
{3834557} normal block at 0x000001BCA8194260, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001BCA66370C0, 8 bytes long.
 Data: < &#148;,&#168;&#188;   > 90 94 2C A8 BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BCA6641AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BCA66261B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001BCA6643570, 16 bytes long.
 Data: <XBd&#166;&#188;           > 58 42 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BCA6643520, 16 bytes long.
 Data: <0Bd&#166;&#188;           > 30 42 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BCA663C7E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001BCA6643750, 16 bytes long.
 Data: < Bd&#166;&#188;           > 08 42 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BCA6643700, 16 bytes long.
 Data: <&#224;Ad&#166;&#188;           > E0 41 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BCA6642D50, 16 bytes long.
 Data: <&#184;Ad&#166;&#188;           > B8 41 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BCA66434D0, 16 bytes long.
 Data: < Ad&#166;&#188;           > 90 41 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BCA663DA30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001BCA6643480, 16 bytes long.
 Data: <Hab&#166;&#188;           > 48 61 62 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BCA663BF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001BCA66431B0, 16 bytes long.
 Data: < ab&#166;&#188;           > 20 61 62 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BCA6643160, 16 bytes long.
 Data: <&#248;`b&#166;&#188;           > F8 60 62 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BCA66433E0, 16 bytes long.
 Data: <&#208;`b&#166;&#188;           > D0 60 62 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BCA6643390, 16 bytes long.
 Data: <&#168;`b&#166;&#188;           > A8 60 62 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BCA6642C10, 16 bytes long.
 Data: < `b&#166;&#188;           > 80 60 62 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BCA66437A0, 16 bytes long.
 Data: <X`b&#166;&#188;           > 58 60 62 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BCA663BA60, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001BCA66432F0, 16 bytes long.
 Data: <0`b&#166;&#188;           > 30 60 62 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BCA6626030, 320 bytes long.
 Data: <&#240;2d&#166;&#188;   `&#186;c&#166;&#188;   > F0 32 64 A6 BC 01 00 00 60 BA 63 A6 BC 01 00 00 
{274} normal block at 0x000001BCA6643110, 16 bytes long.
 Data: <pAd&#166;&#188;           > 70 41 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BCA66432A0, 16 bytes long.
 Data: <HAd&#166;&#188;           > 48 41 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BCA663C480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001BCA6643AC0, 16 bytes long.
 Data: < Ad&#166;&#188;           > 20 41 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BCA663BEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001BCA6642BC0, 16 bytes long.
 Data: <h@d&#166;&#188;           > 68 40 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BCA6642D00, 16 bytes long.
 Data: <@@d&#166;&#188;           > 40 40 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BCA6643980, 16 bytes long.
 Data: < @d&#166;&#188;           > 18 40 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BCA6643430, 16 bytes long.
 Data: <&#240;?d&#166;&#188;           > F0 3F 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BCA66430C0, 16 bytes long.
 Data: <&#200;?d&#166;&#188;           > C8 3F 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BCA6642B70, 16 bytes long.
 Data: <&#160;?d&#166;&#188;           > A0 3F 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BCA6643340, 16 bytes long.
 Data: <&#208;&#220;c&#166;&#188;           > D0 DC 63 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BCA663DCD0, 40 bytes long.
 Data: <@3d&#166;&#188;   @&#198; &#168;&#188;   > 40 33 64 A6 BC 01 00 00 40 C6 1B A8 BC 01 00 00 
{260} normal block at 0x000001BCA6642E40, 16 bytes long.
 Data: < ?d&#166;&#188;           > 80 3F 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BCA6643610, 16 bytes long.
 Data: <X?d&#166;&#188;           > 58 3F 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BCA663BDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001BCA66438E0, 16 bytes long.
 Data: <0?d&#166;&#188;           > 30 3F 64 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BCA6643F30, 992 bytes long.
 Data: <&#224;8d&#166;&#188;   &#192;&#189;c&#166;&#188;   > E0 38 64 A6 BC 01 00 00 C0 BD 63 A6 BC 01 00 00 
{92} normal block at 0x000001BCA663C420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001BCA6637250, 16 bytes long.
 Data: <P&#217;c&#166;&#188;           > 50 D9 63 A6 BC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BCA663D950, 40 bytes long.
 Data: <Prc&#166;&#188;    &#196;c&#166;&#188;   > 50 72 63 A6 BC 01 00 00 20 C4 63 A6 BC 01 00 00 
{69} normal block at 0x000001BCA6637200, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BCA6636C60, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BCA66376B0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BCA6636DF0, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BCA6637890, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BCA6636C10, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BCA6637160, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BCA66373E0, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BCA6637070, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BCA6637840, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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