Task 38624677

Name HIF2A_2_A02_A17_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND8106_0
Workunit 31575024
Created 23 Apr 2026, 8:25:35 UTC
Sent 23 Apr 2026, 8:25:41 UTC
Report deadline 28 Apr 2026, 8:25:41 UTC
Received 23 Apr 2026, 17:51:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 1 hours 54 min 5 sec
CPU time 1 hours 32 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.70 MB
Peak swap size 8.11 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:57:52 (6880): wrapper (7.9.26016): starting
17:57:52 (6880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
17:57:53 (6880): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:57:53 (6880): 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\6\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\6\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
19:51:26 (6880): C:/Windows/system32/cmd.exe exited; CPU time 5549.015625
19:51:26 (6880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 100245947 bytes.
Dumping objects ->
{3835298} normal block at 0x0000015BD18A1000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000015BCFBD6780, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000015BCFBD6710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000015BCFBD66A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000015BCFBD61D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000015BD191C4F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000015BD1910EA0, 235 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) : {3835209} normal block at 0x0000015BCFBCD770, 8 bytes long.
 Data: <  &#186;&#207;[   > 00 00 BA CF 5B 01 00 00 
{3834587} normal block at 0x0000015BCFBBDBD0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000015BCFBCD950, 8 bytes long.
 Data: < T&#154;&#209;[   > 00 54 9A D1 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000015BCFBC0BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015BCFBC2520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000015BCFBD76B0, 16 bytes long.
 Data: <&#200;|&#189;&#207;[           > C8 7C BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015BCFBD7660, 16 bytes long.
 Data: <&#160;|&#189;&#207;[           > A0 7C BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015BCFBD1800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000015BCFBD7110, 16 bytes long.
 Data: <x|&#189;&#207;[           > 78 7C BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015BCFBD7160, 16 bytes long.
 Data: <P|&#189;&#207;[           > 50 7C BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015BCFBD69E0, 16 bytes long.
 Data: <(|&#189;&#207;[           > 28 7C BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015BCFBD6DA0, 16 bytes long.
 Data: < |&#189;&#207;[           > 00 7C BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015BCFBD6550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000015BCFBD6E40, 16 bytes long.
 Data: < &#240;&#187;&#207;[           > 08 F0 BB CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015BCFBD1C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000015BCFBD75C0, 16 bytes long.
 Data: <&#224;&#239;&#187;&#207;[           > E0 EF BB CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015BCFBD7570, 16 bytes long.
 Data: <&#184;&#239;&#187;&#207;[           > B8 EF BB CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015BCFBD7520, 16 bytes long.
 Data: < &#239;&#187;&#207;[           > 90 EF BB CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015BCFBD7250, 16 bytes long.
 Data: <h&#239;&#187;&#207;[           > 68 EF BB CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015BCFBD74D0, 16 bytes long.
 Data: <@&#239;&#187;&#207;[           > 40 EF BB CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015BCFBD6F30, 16 bytes long.
 Data: < &#239;&#187;&#207;[           > 18 EF BB CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015BCFBD1500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000015BCFBD6EE0, 16 bytes long.
 Data: <&#240;&#238;&#187;&#207;[           > F0 EE BB CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015BCFBBEEF0, 320 bytes long.
 Data: <&#224;n&#189;&#207;[     &#189;&#207;[   > E0 6E BD CF 5B 01 00 00 00 15 BD CF 5B 01 00 00 
{275} normal block at 0x0000015BCFBD6CB0, 16 bytes long.
 Data: <&#224;{&#189;&#207;[           > E0 7B BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015BCFBD78E0, 16 bytes long.
 Data: <&#184;{&#189;&#207;[           > B8 7B BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015BCFBD14A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000015BCFBD7610, 16 bytes long.
 Data: < {&#189;&#207;[           > 90 7B BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015BCFBD0EA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000015BCFBD72A0, 16 bytes long.
 Data: <&#216;z&#189;&#207;[           > D8 7A BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015BCFBD71B0, 16 bytes long.
 Data: <&#176;z&#189;&#207;[           > B0 7A BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015BCFBD7480, 16 bytes long.
 Data: < z&#189;&#207;[           > 88 7A BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015BCFBD7430, 16 bytes long.
 Data: <`z&#189;&#207;[           > 60 7A BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015BCFBD72F0, 16 bytes long.
 Data: <8z&#189;&#207;[           > 38 7A BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015BCFBD7930, 16 bytes long.
 Data: < z&#189;&#207;[           > 10 7A BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015BCFBD6B20, 16 bytes long.
 Data: <&#240;g&#189;&#207;[           > F0 67 BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015BCFBD67F0, 40 bytes long.
 Data: < k&#189;&#207;[   &#240;&#196;&#145;&#209;[   > 20 6B BD CF 5B 01 00 00 F0 C4 91 D1 5B 01 00 00 
{261} normal block at 0x0000015BCFBD77F0, 16 bytes long.
 Data: <&#240;y&#189;&#207;[           > F0 79 BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015BCFBD7700, 16 bytes long.
 Data: <&#200;y&#189;&#207;[           > C8 79 BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015BCFBD1140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000015BCFBD6D50, 16 bytes long.
 Data: <&#160;y&#189;&#207;[           > A0 79 BD CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015BCFBD79A0, 992 bytes long.
 Data: <Pm&#189;&#207;[   @ &#189;&#207;[   > 50 6D BD CF 5B 01 00 00 40 11 BD CF 5B 01 00 00 
{93} normal block at 0x0000015BCFBD15C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000015BCFBCD9F0, 16 bytes long.
 Data: <0*&#188;&#207;[           > 30 2A BC CF 5B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000015BCFBC2A30, 40 bytes long.
 Data: <&#240;&#217;&#188;&#207;[   &#192; &#189;&#207;[   > F0 D9 BC CF 5B 01 00 00 C0 15 BD CF 5B 01 00 00 
{70} normal block at 0x0000015BCFBCDE00, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015BCFBCD720, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015BCFBCDFE0, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015BCFBCD360, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015BCFBCE0D0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015BCFBCD4A0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015BCFBCD270, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015BCFBCDEF0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015BCFBCDEA0, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015BCFBCDAE0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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