Task 38608935

Name hif2a_A39_A13_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND6594_0
Workunit 31562109
Created 14 Apr 2026, 19:38:49 UTC
Sent 14 Apr 2026, 19:38:59 UTC
Report deadline 19 Apr 2026, 19:38:59 UTC
Received 15 Apr 2026, 7:04:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 5 hours 55 min 49 sec
CPU time 5 hours 55 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.77 MB
Peak swap size 24.72 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:20:03 (24684): wrapper (7.9.26016): starting
03:20:03 (24684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
03:20:05 (24684): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:20:05 (24684): 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\29\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\29\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
09:03:36 (24684): C:/Windows/system32/cmd.exe exited; CPU time 21349.328125
09:03:36 (24684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 375511739 bytes.
Dumping objects ->
{3835225} normal block at 0x000002E256A9F100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002E256A9F720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002E256A9ECA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000002E256A9F800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002E254B8E500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002E256A40B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002E254BDAD60, 140 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) : {3835136} normal block at 0x000002E254B88710, 8 bytes long.
 Data: <  &#175;T&#226;   > 00 00 AF 54 E2 02 00 00 
{3834534} normal block at 0x000002E254BDAE30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002E254B88620, 8 bytes long.
 Data: <P&#223;&#169;V&#226;   > 50 DF A9 56 E2 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002E254B8E710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E254B7D4B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002E254B90510, 16 bytes long.
 Data: <  &#185;T&#226;           > 88 0E B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E254B90470, 16 bytes long.
 Data: <` &#185;T&#226;           > 60 0E B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E254B8B6D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002E254B8F8E0, 16 bytes long.
 Data: <8 &#185;T&#226;           > 38 0E B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E254B8F9D0, 16 bytes long.
 Data: <  &#185;T&#226;           > 10 0E B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E254B90420, 16 bytes long.
 Data: <&#232; &#185;T&#226;           > E8 0D B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E254B8FCF0, 16 bytes long.
 Data: <&#192; &#185;T&#226;           > C0 0D B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E254B8E650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002E254B904C0, 16 bytes long.
 Data: <(&#169;&#184;T&#226;           > 28 A9 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E254B8B7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002E254B8FC00, 16 bytes long.
 Data: < &#169;&#184;T&#226;           > 00 A9 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E254B901A0, 16 bytes long.
 Data: <&#216;&#168;&#184;T&#226;           > D8 A8 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E254B8FA70, 16 bytes long.
 Data: <&#176;&#168;&#184;T&#226;           > B0 A8 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E254B90650, 16 bytes long.
 Data: < &#168;&#184;T&#226;           > 88 A8 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E254B90100, 16 bytes long.
 Data: <`&#168;&#184;T&#226;           > 60 A8 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E254B900B0, 16 bytes long.
 Data: <8&#168;&#184;T&#226;           > 38 A8 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E254B8B670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002E254B8F890, 16 bytes long.
 Data: < &#168;&#184;T&#226;           > 10 A8 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E254B8A810, 320 bytes long.
 Data: < &#248;&#184;T&#226;   p&#182;&#184;T&#226;   > 90 F8 B8 54 E2 02 00 00 70 B6 B8 54 E2 02 00 00 
{270} normal block at 0x000002E254B8F840, 16 bytes long.
 Data: <&#160; &#185;T&#226;           > A0 0D B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E254B901F0, 16 bytes long.
 Data: <x &#185;T&#226;           > 78 0D B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E254B8B610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002E254B903D0, 16 bytes long.
 Data: <P &#185;T&#226;           > 50 0D B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E254B8BA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002E254B8FAC0, 16 bytes long.
 Data: <  &#185;T&#226;           > 98 0C B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E254B8FB10, 16 bytes long.
 Data: <p &#185;T&#226;           > 70 0C B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E254B905B0, 16 bytes long.
 Data: <H &#185;T&#226;           > 48 0C B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E254B90150, 16 bytes long.
 Data: <  &#185;T&#226;           > 20 0C B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E254B8FBB0, 16 bytes long.
 Data: <&#248; &#185;T&#226;           > F8 0B B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E254B8FB60, 16 bytes long.
 Data: <&#208; &#185;T&#226;           > D0 0B B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E254B902E0, 16 bytes long.
 Data: < &#225;&#184;T&#226;           > 10 E1 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002E254B8E110, 40 bytes long.
 Data: <&#224; &#185;T&#226;   @ &#164;V&#226;   > E0 02 B9 54 E2 02 00 00 40 0B A4 56 E2 02 00 00 
{256} normal block at 0x000002E254B8F7A0, 16 bytes long.
 Data: <&#176; &#185;T&#226;           > B0 0B B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002E254B90060, 16 bytes long.
 Data: <  &#185;T&#226;           > 88 0B B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002E254B8ACB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002E254B8F7F0, 16 bytes long.
 Data: <` &#185;T&#226;           > 60 0B B9 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002E254B90B60, 992 bytes long.
 Data: <&#240;&#247;&#184;T&#226;   &#176;&#172;&#184;T&#226;   > F0 F7 B8 54 E2 02 00 00 B0 AC B8 54 E2 02 00 00 
{88} normal block at 0x000002E254B8B3D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002E254B87DB0, 16 bytes long.
 Data: <&#208;&#226;&#184;T&#226;           > D0 E2 B8 54 E2 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002E254B8E2D0, 40 bytes long.
 Data: <&#176;}&#184;T&#226;   &#208;&#179;&#184;T&#226;   > B0 7D B8 54 E2 02 00 00 D0 B3 B8 54 E2 02 00 00 
{65} normal block at 0x000002E254B883F0, 16 bytes long.
 Data: < &#234;> &#246;           > 80 EA 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E254B88300, 16 bytes long.
 Data: <@&#233;> &#246;           > 40 E9 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E254B879F0, 16 bytes long.
 Data: <&#248;W; &#246;           > F8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E254B87BD0, 16 bytes long.
 Data: <&#216;W; &#246;           > D8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E254B879A0, 16 bytes long.
 Data: <P ; &#246;           > 50 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E254B88030, 16 bytes long.
 Data: <0 ; &#246;           > 30 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002E254B87F90, 16 bytes long.
 Data: <&#224; ; &#246;           > E0 02 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002E254B88080, 16 bytes long.
 Data: <  ; &#246;           > 10 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002E254B87D60, 16 bytes long.
 Data: <p ; &#246;           > 70 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002E254B88580, 16 bytes long.
 Data: < &#192;9 &#246;           > 18 C0 39 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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