Task 38610072

Name hif2a_A39_A21_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND0606_1
Workunit 31563029
Created 15 Apr 2026, 6:02:59 UTC
Sent 15 Apr 2026, 6:03:11 UTC
Report deadline 20 Apr 2026, 6:03:11 UTC
Received 16 Apr 2026, 22:30:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 3 hours 56 min 2 sec
CPU time 3 hours 56 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,119.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.28 MB
Peak swap size 9.48 GB
Peak disk usage 3.31 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:39:19 (1220): wrapper (7.9.26016): starting
20:39:19 (1220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
20:39:20 (1220): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:39:20 (1220): 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
00:29:38 (1220): C:/Windows/system32/cmd.exe exited; CPU time 14162.593750
00:29:38 (1220): 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: 153258431 bytes.
Dumping objects ->
{3835368} normal block at 0x000001DF6F9115D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835357} normal block at 0x000001DF6F910CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835346} normal block at 0x000001DF6F9107D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835335} normal block at 0x000001DF6F910E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835324} normal block at 0x000001DF6F911170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835293} normal block at 0x000001DF6F9BC550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001DF6F940E10, 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) : {3835279} normal block at 0x000001DF6DDC6FA0, 8 bytes long.
 Data: <  &#211;m&#223;   > 00 00 D3 6D DF 01 00 00 
{3834623} normal block at 0x000001DF6F940110, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x000001DF6DDC69B0, 8 bytes long.
 Data: <&#160; &#166;o&#223;   > A0 1C A6 6F DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001DF6DDD27E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001DF6DDBB2F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001DF6DDD4130, 16 bytes long.
 Data: <XK&#221;m&#223;           > 58 4B DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001DF6DDD46D0, 16 bytes long.
 Data: <0K&#221;m&#223;           > 30 4B DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001DF6DDCD000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001DF6DDD4540, 16 bytes long.
 Data: < K&#221;m&#223;           > 08 4B DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001DF6DDD3960, 16 bytes long.
 Data: <&#224;J&#221;m&#223;           > E0 4A DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001DF6DDD3A50, 16 bytes long.
 Data: <&#184;J&#221;m&#223;           > B8 4A DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DF6DDD42C0, 16 bytes long.
 Data: < J&#221;m&#223;           > 90 4A DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001DF6DDCB7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001DF6DDD40E0, 16 bytes long.
 Data: <&#200;&#190;&#219;m&#223;           > C8 BE DB 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DF6DDCD1E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001DF6DDD3910, 16 bytes long.
 Data: <&#160;&#190;&#219;m&#223;           > A0 BE DB 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DF6DDD3C30, 16 bytes long.
 Data: <x&#190;&#219;m&#223;           > 78 BE DB 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DF6DDD44F0, 16 bytes long.
 Data: <P&#190;&#219;m&#223;           > 50 BE DB 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DF6DDD4720, 16 bytes long.
 Data: <(&#190;&#219;m&#223;           > 28 BE DB 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DF6DDD38C0, 16 bytes long.
 Data: < &#190;&#219;m&#223;           > 00 BE DB 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DF6DDD3C80, 16 bytes long.
 Data: <&#216;&#189;&#219;m&#223;           > D8 BD DB 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF6DDCD120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001DF6DDD4270, 16 bytes long.
 Data: <&#176;&#189;&#219;m&#223;           > B0 BD DB 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DF6DDBBDB0, 320 bytes long.
 Data: <pB&#221;m&#223;    &#209;&#220;m&#223;   > 70 42 DD 6D DF 01 00 00 20 D1 DC 6D DF 01 00 00 
{286} normal block at 0x000001DF6DDD4680, 16 bytes long.
 Data: <pJ&#221;m&#223;           > 70 4A DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DF6DDD4770, 16 bytes long.
 Data: <HJ&#221;m&#223;           > 48 4A DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF6DDCCF40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001DF6DDD45E0, 16 bytes long.
 Data: < J&#221;m&#223;           > 20 4A DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF6DDCD180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001DF6DDD4040, 16 bytes long.
 Data: <hI&#221;m&#223;           > 68 49 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DF6DDD3F50, 16 bytes long.
 Data: <@I&#221;m&#223;           > 40 49 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DF6DDD3F00, 16 bytes long.
 Data: < I&#221;m&#223;           > 18 49 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DF6DDD3B40, 16 bytes long.
 Data: <&#240;H&#221;m&#223;           > F0 48 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DF6DDD4590, 16 bytes long.
 Data: <&#200;H&#221;m&#223;           > C8 48 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF6DDD3E60, 16 bytes long.
 Data: <&#160;H&#221;m&#223;           > A0 48 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF6DDD3E10, 16 bytes long.
 Data: <&#208;&#187;&#220;m&#223;           > D0 BB DC 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DF6DDCBBD0, 40 bytes long.
 Data: < >&#221;m&#223;   P&#197;&#155;o&#223;   > 10 3E DD 6D DF 01 00 00 50 C5 9B 6F DF 01 00 00 
{272} normal block at 0x000001DF6DDD4360, 16 bytes long.
 Data: < H&#221;m&#223;           > 80 48 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF6DDD41D0, 16 bytes long.
 Data: <XH&#221;m&#223;           > 58 48 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DF6DDCDC00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001DF6DDD39B0, 16 bytes long.
 Data: <0H&#221;m&#223;           > 30 48 DD 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DF6DDD4830, 992 bytes long.
 Data: <&#176;9&#221;m&#223;    &#220;&#220;m&#223;   > B0 39 DD 6D DF 01 00 00 00 DC DC 6D DF 01 00 00 
{104} normal block at 0x000001DF6DDCDD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001DF6DDC74A0, 16 bytes long.
 Data: < &#182;&#220;m&#223;           > 20 B6 DC 6D DF 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001DF6DDCB620, 40 bytes long.
 Data: <&#160;t&#220;m&#223;    &#221;&#220;m&#223;   > A0 74 DC 6D DF 01 00 00 80 DD DC 6D DF 01 00 00 
{81} normal block at 0x000001DF6DDC7450, 16 bytes long.
 Data: < &#234;&#225;;&#247;           > 80 EA E1 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001DF6DDC68C0, 16 bytes long.
 Data: <@&#233;&#225;;&#247;           > 40 E9 E1 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001DF6DDC6820, 16 bytes long.
 Data: <&#248;W&#222;;&#247;           > F8 57 DE 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001DF6DDC7770, 16 bytes long.
 Data: <&#216;W&#222;;&#247;           > D8 57 DE 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001DF6DDC6870, 16 bytes long.
 Data: <P &#222;;&#247;           > 50 04 DE 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001DF6DDC6CD0, 16 bytes long.
 Data: <0 &#222;;&#247;           > 30 04 DE 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001DF6DDC7540, 16 bytes long.
 Data: <&#224; &#222;;&#247;           > E0 02 DE 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001DF6DDC7310, 16 bytes long.
 Data: <  &#222;;&#247;           > 10 04 DE 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DF6DDC6B40, 16 bytes long.
 Data: <p &#222;;&#247;           > 70 04 DE 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DF6DDC7590, 16 bytes long.
 Data: < &#192;&#220;;&#247;           > 18 C0 DC 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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