Task 38615425

Name hif2a_2_A39_A14_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND3637_0
Workunit 31567726
Created 17 Apr 2026, 16:49:58 UTC
Sent 17 Apr 2026, 17:09:32 UTC
Report deadline 22 Apr 2026, 17:09:32 UTC
Received 17 Apr 2026, 18:59:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 1 hours 47 min 12 sec
CPU time 1 hours 47 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.41 MB
Peak swap size 12.80 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:15:06 (39080): wrapper (7.9.26016): starting
13:15:06 (39080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
13:15:07 (39080): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:15:07 (39080): 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
14:58:57 (39080): C:/Windows/system32/cmd.exe exited; CPU time 6432.843750
14:58:57 (39080): 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: 142093209 bytes.
Dumping objects ->
{3835629} normal block at 0x0000016775FE5250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x0000016775FE5950, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x0000016775FE5DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x0000016775FE51E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000016775FE5170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x0000016775F0E590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000016775F6F870, 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) : {3835540} normal block at 0x000001677404E1D0, 8 bytes long.
 Data: <  Vtg   > 00 00 56 74 67 01 00 00 
{3834735} normal block at 0x0000016775F6ECC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000001677404E0E0, 8 bytes long.
 Data: < &#229; tg   > 90 E5 12 74 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x00000167740419E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000016774042920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x00000167740565B0, 16 bytes long.
 Data: <&#248;m tg           > F8 6D 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000167740563D0, 16 bytes long.
 Data: <&#208;m tg           > D0 6D 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001677404FBB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000016774055BB0, 16 bytes long.
 Data: <&#168;m tg           > A8 6D 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000016774056A10, 16 bytes long.
 Data: < m tg           > 80 6D 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016774056330, 16 bytes long.
 Data: <Xm tg           > 58 6D 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000167740568D0, 16 bytes long.
 Data: <0m tg           > 30 6D 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016774054390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000016774055F70, 16 bytes long.
 Data: < &#246; tg           > 08 F6 03 74 67 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001677404F8B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000016774055E30, 16 bytes long.
 Data: <&#224;&#245; tg           > E0 F5 03 74 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016774055DE0, 16 bytes long.
 Data: <&#184;&#245; tg           > B8 F5 03 74 67 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000167740562E0, 16 bytes long.
 Data: < &#245; tg           > 90 F5 03 74 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016774055B60, 16 bytes long.
 Data: <h&#245; tg           > 68 F5 03 74 67 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016774056290, 16 bytes long.
 Data: <@&#245; tg           > 40 F5 03 74 67 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000167740561A0, 16 bytes long.
 Data: < &#245; tg           > 18 F5 03 74 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016774050390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000016774056240, 16 bytes long.
 Data: <&#240;&#244; tg           > F0 F4 03 74 67 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001677403F4F0, 320 bytes long.
 Data: <@b tg      tg   > 40 62 05 74 67 01 00 00 90 03 05 74 67 01 00 00 
{284} normal block at 0x00000167740560B0, 16 bytes long.
 Data: < m tg           > 10 6D 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016774056560, 16 bytes long.
 Data: <&#232;l tg           > E8 6C 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001677404F850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000016774056060, 16 bytes long.
 Data: <&#192;l tg           > C0 6C 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001677404FB50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000016774055D40, 16 bytes long.
 Data: < l tg           > 08 6C 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000167740561F0, 16 bytes long.
 Data: <&#224;k tg           > E0 6B 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016774056380, 16 bytes long.
 Data: <&#184;k tg           > B8 6B 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016774056010, 16 bytes long.
 Data: < k tg           > 90 6B 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016774056510, 16 bytes long.
 Data: <hk tg           > 68 6B 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016774055C50, 16 bytes long.
 Data: <@k tg           > 40 6B 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016774055B10, 16 bytes long.
 Data: < C tg           > 20 43 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016774054320, 40 bytes long.
 Data: < [ tg    &#229;&#240;ug   > 10 5B 05 74 67 01 00 00 90 E5 F0 75 67 01 00 00 
{270} normal block at 0x0000016774055C00, 16 bytes long.
 Data: < k tg           > 20 6B 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016774055FC0, 16 bytes long.
 Data: <&#248;j tg           > F8 6A 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016774050690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000016774056100, 16 bytes long.
 Data: <&#208;j tg           > D0 6A 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016774056AD0, 992 bytes long.
 Data: < a tg      tg   > 00 61 05 74 67 01 00 00 90 06 05 74 67 01 00 00 
{102} normal block at 0x0000016774050630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001677404E090, 16 bytes long.
 Data: <`A tg           > 60 41 05 74 67 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000016774054160, 40 bytes long.
 Data: < &#224; tg   0  tg   > 90 E0 04 74 67 01 00 00 30 06 05 74 67 01 00 00 
{79} normal block at 0x000001677404DEB0, 16 bytes long.
 Data: < &#234;&#203;&#202;&#247;           > 80 EA CB CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001677404DE60, 16 bytes long.
 Data: <@&#233;&#203;&#202;&#247;           > 40 E9 CB CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001677404D690, 16 bytes long.
 Data: <&#248;W&#200;&#202;&#247;           > F8 57 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001677404D640, 16 bytes long.
 Data: <&#216;W&#200;&#202;&#247;           > D8 57 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001677404DF50, 16 bytes long.
 Data: <P &#200;&#202;&#247;           > 50 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001677404E040, 16 bytes long.
 Data: <0 &#200;&#202;&#247;           > 30 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001677404D500, 16 bytes long.
 Data: <&#224; &#200;&#202;&#247;           > E0 02 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001677404D7D0, 16 bytes long.
 Data: <  &#200;&#202;&#247;           > 10 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001677404D550, 16 bytes long.
 Data: <p &#200;&#202;&#247;           > 70 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001677404DAA0, 16 bytes long.
 Data: < &#192;&#198;&#202;&#247;           > 18 C0 C6 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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