Task 38618673

Name hif2a_2_A34_A04_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND2735_0
Workunit 31570125
Created 18 Apr 2026, 14:44:27 UTC
Sent 18 Apr 2026, 14:44:35 UTC
Report deadline 23 Apr 2026, 14:44:35 UTC
Received 18 Apr 2026, 17:43:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 2 hours 58 min 47 sec
CPU time 2 hours 47 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.63 MB
Peak swap size 9.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:45:56 (23540): wrapper (7.9.26016): starting
16:45:56 (23540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
16:45:57 (23540): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:45:57 (23540): 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
19:43:28 (23540): C:/Windows/system32/cmd.exe exited; CPU time 10061.234375
19:43:28 (23540): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 281118551 bytes.
Dumping objects ->
{3835226} normal block at 0x000001BA63A47B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001BA63A47570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001BA63A47AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001BA63A47340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001BA63A47500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001BA61D3BBE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835138} normal block at 0x000001BA61D0C850, 8 bytes long.
 Data: <  &#203;a&#186;   > 00 00 CB 61 BA 01 00 00 
{3833985} normal block at 0x000001BA61D0CEE0, 8 bytes long.
 Data: <p&#235; c&#186;   > 70 EB 8F 63 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001BA61D08A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001BA61D09E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000001BA61D186A0, 16 bytes long.
 Data: < &#142;&#209;a&#186;           > 98 8E D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001BA61D18A60, 16 bytes long.
 Data: <p&#142;&#209;a&#186;           > 70 8E D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001BA61D11910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000001BA61D18240, 16 bytes long.
 Data: <H&#142;&#209;a&#186;           > 48 8E D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001BA61D181A0, 16 bytes long.
 Data: < &#142;&#209;a&#186;           > 20 8E D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001BA61D18650, 16 bytes long.
 Data: <&#248; &#209;a&#186;           > F8 8D D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001BA61D18100, 16 bytes long.
 Data: <&#208; &#209;a&#186;           > D0 8D D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001BA61D16200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000001BA61D180B0, 16 bytes long.
 Data: <x &#208;a&#186;           > 78 03 D0 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BA61D11B50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000001BA61D18420, 16 bytes long.
 Data: <P &#208;a&#186;           > 50 03 D0 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BA61D18920, 16 bytes long.
 Data: <( &#208;a&#186;           > 28 03 D0 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BA61D18150, 16 bytes long.
 Data: <  &#208;a&#186;           > 00 03 D0 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BA61D18A10, 16 bytes long.
 Data: <&#216; &#208;a&#186;           > D8 02 D0 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BA61D18AB0, 16 bytes long.
 Data: <&#176; &#208;a&#186;           > B0 02 D0 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BA61D17CF0, 16 bytes long.
 Data: <  &#208;a&#186;           > 88 02 D0 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BA61D11AF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000001BA61D18060, 16 bytes long.
 Data: <` &#208;a&#186;           > 60 02 D0 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BA61D00260, 320 bytes long.
 Data: <` &#209;a&#186;   &#240; &#209;a&#186;   > 60 80 D1 61 BA 01 00 00 F0 1A D1 61 BA 01 00 00 
{288} normal block at 0x000001BA61D18600, 16 bytes long.
 Data: <&#176; &#209;a&#186;           > B0 8D D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BA61D185B0, 16 bytes long.
 Data: <  &#209;a&#186;           > 88 8D D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BA61D117F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000001BA61D18010, 16 bytes long.
 Data: <` &#209;a&#186;           > 60 8D D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BA61D119D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000001BA61D18380, 16 bytes long.
 Data: <&#168;&#140;&#209;a&#186;           > A8 8C D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA61D17F70, 16 bytes long.
 Data: < &#140;&#209;a&#186;           > 80 8C D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BA61D17F20, 16 bytes long.
 Data: <X&#140;&#209;a&#186;           > 58 8C D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BA61D182E0, 16 bytes long.
 Data: <0&#140;&#209;a&#186;           > 30 8C D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BA61D17CA0, 16 bytes long.
 Data: < &#140;&#209;a&#186;           > 08 8C D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BA61D17E80, 16 bytes long.
 Data: <&#224;&#139;&#209;a&#186;           > E0 8B D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BA61D183D0, 16 bytes long.
 Data: <`_&#209;a&#186;           > 60 5F D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BA61D15F60, 40 bytes long.
 Data: <&#208;&#131;&#209;a&#186;   &#224;&#187;&#211;a&#186;   > D0 83 D1 61 BA 01 00 00 E0 BB D3 61 BA 01 00 00 
{274} normal block at 0x000001BA61D184C0, 16 bytes long.
 Data: <&#192;&#139;&#209;a&#186;           > C0 8B D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BA61D18B00, 16 bytes long.
 Data: < &#139;&#209;a&#186;           > 98 8B D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BA61D118B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000001BA61D18970, 16 bytes long.
 Data: <p&#139;&#209;a&#186;           > 70 8B D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BA61D18B70, 992 bytes long.
 Data: <p&#137;&#209;a&#186;   &#176; &#209;a&#186;   > 70 89 D1 61 BA 01 00 00 B0 18 D1 61 BA 01 00 00 
{106} normal block at 0x000001BA61D11670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000001BA61D0D570, 16 bytes long.
 Data: <0d&#209;a&#186;           > 30 64 D1 61 BA 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001BA61D16430, 40 bytes long.
 Data: <p&#213;&#208;a&#186;   p &#209;a&#186;   > 70 D5 D0 61 BA 01 00 00 70 16 D1 61 BA 01 00 00 
{83} normal block at 0x000001BA61D0CDA0, 16 bytes long.
 Data: < &#234;&#242;i&#246;           > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001BA61D0C8A0, 16 bytes long.
 Data: <@&#233;&#242;i&#246;           > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001BA61D0D5C0, 16 bytes long.
 Data: <&#248;W&#239;i&#246;           > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001BA61D0CD50, 16 bytes long.
 Data: <&#216;W&#239;i&#246;           > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001BA61D0C800, 16 bytes long.
 Data: <P &#239;i&#246;           > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001BA61D0D480, 16 bytes long.
 Data: <0 &#239;i&#246;           > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001BA61D0CF80, 16 bytes long.
 Data: <&#224; &#239;i&#246;           > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001BA61D0CD00, 16 bytes long.
 Data: <  &#239;i&#246;           > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001BA61D0D3E0, 16 bytes long.
 Data: <p &#239;i&#246;           > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001BA61D0CC60, 16 bytes long.
 Data: < &#192;&#237;i&#246;           > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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