Task 38614849

Name hif2a_2_A28_A08_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND3262_0
Workunit 31567206
Created 17 Apr 2026, 13:44:59 UTC
Sent 17 Apr 2026, 13:52:27 UTC
Report deadline 22 Apr 2026, 13:52:27 UTC
Received 18 Apr 2026, 7:59:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 3 hours 21 min 16 sec
CPU time 2 hours 54 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.96 MB
Peak swap size 12.79 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:38:48 (26780): wrapper (7.9.26016): starting
06:38:48 (26780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
06:38:49 (26780): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:38:49 (26780): 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:\BOINC\004\slots\2\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:\BOINC\004\slots\2\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
09:59:11 (26780): C:/Windows/system32/cmd.exe exited; CPU time 10479.515625
09:59:11 (26780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 366762407 bytes.
Dumping objects ->
{3835245} normal block at 0x000001ACDD8F7BA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001ACDF671310, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001ACDF670B90, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001ACDF671BB0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001ACDF671970, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001ACDD8F7F20, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001ACDD941020, 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) : {3835156} normal block at 0x000001ACDD8EE9F0, 8 bytes long.
 Data: <  &#137;&#221;&#172;   > 00 00 89 DD AC 01 00 00 
{3834543} normal block at 0x000001ACDD940CE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001ACDD8EE7C0, 8 bytes long.
 Data: <prk&#223;&#172;   > 70 72 6B DF AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001ACDD8E2910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ACDD8DEAD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001ACDD8F7200, 16 bytes long.
 Data: <&#216;v &#221;&#172;           > D8 76 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ACDD8F70C0, 16 bytes long.
 Data: <&#176;v &#221;&#172;           > B0 76 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ACDD8F2290, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001ACDD8F7160, 16 bytes long.
 Data: < v &#221;&#172;           > 88 76 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ACDD8F7070, 16 bytes long.
 Data: <`v &#221;&#172;           > 60 76 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ACDD8F6800, 16 bytes long.
 Data: <8v &#221;&#172;           > 38 76 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ACDD8F65D0, 16 bytes long.
 Data: < v &#221;&#172;           > 10 76 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ACDD8F7CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001ACDD8F7110, 16 bytes long.
 Data: <X &#142;&#221;&#172;           > 58 20 8E DD AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ACDD8F2590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001ACDD8F6990, 16 bytes long.
 Data: <0 &#142;&#221;&#172;           > 30 20 8E DD AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ACDD8F72A0, 16 bytes long.
 Data: <  &#142;&#221;&#172;           > 08 20 8E DD AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ACDD8F71B0, 16 bytes long.
 Data: <&#224; &#142;&#221;&#172;           > E0 1F 8E DD AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ACDD8F7020, 16 bytes long.
 Data: <&#184; &#142;&#221;&#172;           > B8 1F 8E DD AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ACDD8F6D00, 16 bytes long.
 Data: <  &#142;&#221;&#172;           > 90 1F 8E DD AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ACDD8F6B70, 16 bytes long.
 Data: <h &#142;&#221;&#172;           > 68 1F 8E DD AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ACDD8F2A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001ACDD8F68A0, 16 bytes long.
 Data: <@ &#142;&#221;&#172;           > 40 1F 8E DD AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ACDD8E1F40, 320 bytes long.
 Data: <&#160;h &#221;&#172;    * &#221;&#172;   > A0 68 8F DD AC 01 00 00 10 2A 8F DD AC 01 00 00 
{266} normal block at 0x000001ACDD8F6FD0, 16 bytes long.
 Data: <&#240;u &#221;&#172;           > F0 75 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ACDD8F7340, 16 bytes long.
 Data: <&#200;u &#221;&#172;           > C8 75 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ACDD8F23B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001ACDD8F6F80, 16 bytes long.
 Data: <&#160;u &#221;&#172;           > A0 75 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ACDD8F2230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001ACDD8F6F30, 16 bytes long.
 Data: <&#232;t &#221;&#172;           > E8 74 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ACDD8F6580, 16 bytes long.
 Data: <&#192;t &#221;&#172;           > C0 74 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ACDD8F67B0, 16 bytes long.
 Data: < t &#221;&#172;           > 98 74 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ACDD8F7250, 16 bytes long.
 Data: <pt &#221;&#172;           > 70 74 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ACDD8F72F0, 16 bytes long.
 Data: <Ht &#221;&#172;           > 48 74 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001ACDD8F6E90, 16 bytes long.
 Data: < t &#221;&#172;           > 20 74 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001ACDD8F6940, 16 bytes long.
 Data: <&#208;&#208; &#221;&#172;           > D0 D0 8D DD AC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001ACDD8DD0D0, 40 bytes long.
 Data: <@i &#221;&#172;      &#221;&#172;   > 40 69 8F DD AC 01 00 00 20 7F 8F DD AC 01 00 00 
{252} normal block at 0x000001ACDD8F6EE0, 16 bytes long.
 Data: < t &#221;&#172;           > 00 74 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001ACDD8F6760, 16 bytes long.
 Data: <&#216;s &#221;&#172;           > D8 73 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001ACDD8F25F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001ACDD8F6E40, 16 bytes long.
 Data: <&#176;s &#221;&#172;           > B0 73 8F DD AC 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001ACDD8F73B0, 992 bytes long.
 Data: <@n &#221;&#172;   &#240;% &#221;&#172;   > 40 6E 8F DD AC 01 00 00 F0 25 8F DD AC 01 00 00 
{84} normal block at 0x000001ACDD8F24D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001ACDD8EF300, 16 bytes long.
 Data: < &#221; &#221;&#172;           > 20 DD 8D DD AC 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001ACDD8DDD20, 40 bytes long.
 Data: < &#243;&#142;&#221;&#172;   &#208;$ &#221;&#172;   > 00 F3 8E DD AC 01 00 00 D0 24 8F DD AC 01 00 00 
{61} normal block at 0x000001ACDD8EE950, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ACDD8EEAE0, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ACDD8EE400, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001ACDD8EE630, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001ACDD8EF2B0, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001ACDD8EE4A0, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001ACDD8EF170, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001ACDD8EE680, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001ACDD8EE450, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001ACDD8EF120, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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