Task 38624310

Name hif2a_2_A28_A15_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND7101_0
Workunit 31574727
Created 22 Apr 2026, 18:37:56 UTC
Sent 22 Apr 2026, 18:38:04 UTC
Report deadline 27 Apr 2026, 18:38:04 UTC
Received 25 Apr 2026, 15:15:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 8 hours 19 min 28 sec
CPU time 7 hours 42 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 400.34 MB
Peak swap size 3.39 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:59:25 (3780): wrapper (7.9.26016): starting
08:59:25 (3780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
08:59:27 (3780): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:59:27 (3780): 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
17:14:21 (3780): C:/Windows/system32/cmd.exe exited; CPU time 27756.312500
17:14:21 (3780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 339179829 bytes.
Dumping objects ->
{3835132} normal block at 0x000001D953099910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000001D953099360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000001D953099520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000001D953099210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000001D9530997C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000001D954B959C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000001D9530CEB20, 145 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) : {3835043} normal block at 0x000001D953069880, 8 bytes long.
 Data: <   S&#217;   > 00 00 04 53 D9 01 00 00 
{3834495} normal block at 0x000001D9530CEA50, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001D953069C90, 8 bytes long.
 Data: < &#234;&#170;T&#217;   > 80 EA AA 54 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D9530749B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D95305F500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D953075EF0, 16 bytes long.
 Data: < n S&#217;           > 88 6E 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D953075E50, 16 bytes long.
 Data: <`n S&#217;           > 60 6E 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D95306D710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D953076440, 16 bytes long.
 Data: <8n S&#217;           > 38 6E 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D953076760, 16 bytes long.
 Data: < n S&#217;           > 10 6E 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9530763F0, 16 bytes long.
 Data: <&#232;m S&#217;           > E8 6D 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D953075E00, 16 bytes long.
 Data: <&#192;m S&#217;           > C0 6D 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D95306FA20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D953076210, 16 bytes long.
 Data: <H&#241; S&#217;           > 48 F1 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D95306DD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D9530765D0, 16 bytes long.
 Data: < &#241; S&#217;           > 20 F1 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D953075F90, 16 bytes long.
 Data: <&#248;&#240; S&#217;           > F8 F0 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D953076580, 16 bytes long.
 Data: <&#208;&#240; S&#217;           > D0 F0 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D953075DB0, 16 bytes long.
 Data: <&#168;&#240; S&#217;           > A8 F0 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9530760D0, 16 bytes long.
 Data: < &#240; S&#217;           > 80 F0 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D953076260, 16 bytes long.
 Data: <X&#240; S&#217;           > 58 F0 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D95306DE30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D953075D60, 16 bytes long.
 Data: <0&#240; S&#217;           > 30 F0 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D95306F030, 320 bytes long.
 Data: <`] S&#217;   0&#222; S&#217;   > 60 5D 07 53 D9 01 00 00 30 DE 06 53 D9 01 00 00 
{273} normal block at 0x000001D953075EA0, 16 bytes long.
 Data: <&#160;m S&#217;           > A0 6D 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D953076080, 16 bytes long.
 Data: <xm S&#217;           > 78 6D 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D95306DCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D9530763A0, 16 bytes long.
 Data: <Pm S&#217;           > 50 6D 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D95306E070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D953075C20, 16 bytes long.
 Data: < l S&#217;           > 98 6C 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9530761C0, 16 bytes long.
 Data: <pl S&#217;           > 70 6C 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D953075A40, 16 bytes long.
 Data: <Hl S&#217;           > 48 6C 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D953076030, 16 bytes long.
 Data: < l S&#217;           > 20 6C 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D953076530, 16 bytes long.
 Data: <&#248;k S&#217;           > F8 6B 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D953076350, 16 bytes long.
 Data: <&#208;k S&#217;           > D0 6B 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D953075CC0, 16 bytes long.
 Data: < &#251; S&#217;           > 00 FB 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D95306FB00, 40 bytes long.
 Data: <&#192;\ S&#217;   &#192;Y&#185;T&#217;   > C0 5C 07 53 D9 01 00 00 C0 59 B9 54 D9 01 00 00 
{259} normal block at 0x000001D9530759F0, 16 bytes long.
 Data: <&#176;k S&#217;           > B0 6B 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D953075FE0, 16 bytes long.
 Data: < k S&#217;           > 88 6B 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D95306E310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D953076120, 16 bytes long.
 Data: <`k S&#217;           > 60 6B 07 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D953076B60, 992 bytes long.
 Data: < a S&#217;    &#227; S&#217;   > 20 61 07 53 D9 01 00 00 10 E3 06 53 D9 01 00 00 
{91} normal block at 0x000001D95306D890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D953069920, 16 bytes long.
 Data: <@&#249; S&#217;           > 40 F9 06 53 D9 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D95306F940, 40 bytes long.
 Data: <   S&#217;    &#216; S&#217;   > 20 99 06 53 D9 01 00 00 90 D8 06 53 D9 01 00 00 
{68} normal block at 0x000001D953069510, 16 bytes long.
 Data: < &#234;&#222;&#213;&#246;           > 80 EA DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D953069420, 16 bytes long.
 Data: <@&#233;&#222;&#213;&#246;           > 40 E9 DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D953068F20, 16 bytes long.
 Data: <&#248;W&#219;&#213;&#246;           > F8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D953069240, 16 bytes long.
 Data: <&#216;W&#219;&#213;&#246;           > D8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D953069970, 16 bytes long.
 Data: <P &#219;&#213;&#246;           > 50 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D953069B00, 16 bytes long.
 Data: <0 &#219;&#213;&#246;           > 30 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D953069AB0, 16 bytes long.
 Data: <&#224; &#219;&#213;&#246;           > E0 02 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D953069830, 16 bytes long.
 Data: <  &#219;&#213;&#246;           > 10 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D953069BF0, 16 bytes long.
 Data: <p &#219;&#213;&#246;           > 70 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D953069D30, 16 bytes long.
 Data: < &#192;&#217;&#213;&#246;           > 18 C0 D9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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