Task 38620114

Name hif2a_2_A32_A17_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND2767_0
Workunit 31571380
Created 19 Apr 2026, 5:19:50 UTC
Sent 19 Apr 2026, 5:19:52 UTC
Report deadline 24 Apr 2026, 5:19:52 UTC
Received 19 Apr 2026, 12:37:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 2 hours 21 min 57 sec
CPU time 2 hours 21 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.98 MB
Peak swap size 11.03 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:17:23 (54260): wrapper (7.9.26016): starting
04:17:23 (54260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
04:17:24 (54260): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:17:24 (54260): 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
06:37:27 (54260): C:/Windows/system32/cmd.exe exited; CPU time 8517.437500
06:37:27 (54260): 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: 181761765 bytes.
Dumping objects ->
{3835292} normal block at 0x000001CB13432990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001CB13432840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001CB134323E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x000001CB10DA5890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001CB10DA54A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x000001CB13430E50, 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) : {3835204} normal block at 0x000001CB10D9A740, 8 bytes long.
 Data: <    &#203;   > 00 00 0C 11 CB 01 00 00 
{3833997} normal block at 0x000001CB10D9A6A0, 8 bytes long.
 Data: <&#160;&#199;W &#203;   > A0 C7 57 13 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x000001CB10D92280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x000001CB10D9BB90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{314} normal block at 0x000001CB10DA81A0, 16 bytes long.
 Data: <x&#149;&#218; &#203;           > 78 95 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000001CB10DA8970, 16 bytes long.
 Data: <P&#149;&#218; &#203;           > 50 95 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001CB10DA6150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{311} normal block at 0x000001CB10DA8AB0, 16 bytes long.
 Data: <(&#149;&#218; &#203;           > 28 95 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001CB10DA8920, 16 bytes long.
 Data: < &#149;&#218; &#203;           > 00 95 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001CB10DA88D0, 16 bytes long.
 Data: <&#216;&#148;&#218; &#203;           > D8 94 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001CB10DA8880, 16 bytes long.
 Data: <&#176;&#148;&#218; &#203;           > B0 94 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001CB10DA5740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{306} normal block at 0x000001CB10DA80B0, 16 bytes long.
 Data: <8 &#217; &#203;           > 38 11 D9 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001CB10DA6270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{304} normal block at 0x000001CB10DA8600, 16 bytes long.
 Data: <  &#217; &#203;           > 10 11 D9 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001CB10DA85B0, 16 bytes long.
 Data: <&#232; &#217; &#203;           > E8 10 D9 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CB10DA8060, 16 bytes long.
 Data: <&#192; &#217; &#203;           > C0 10 D9 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CB10DA8740, 16 bytes long.
 Data: <  &#217; &#203;           > 98 10 D9 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CB10DA8830, 16 bytes long.
 Data: <p &#217; &#203;           > 70 10 D9 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CB10DA8BF0, 16 bytes long.
 Data: <H &#217; &#203;           > 48 10 D9 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CB10DA5F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{296} normal block at 0x000001CB10DA8E20, 16 bytes long.
 Data: <  &#217; &#203;           > 20 10 D9 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CB10D91020, 320 bytes long.
 Data: < &#142;&#218; &#203;   p_&#218; &#203;   > 20 8E DA 10 CB 01 00 00 70 5F DA 10 CB 01 00 00 
{294} normal block at 0x000001CB10DA8560, 16 bytes long.
 Data: < &#148;&#218; &#203;           > 90 94 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CB10DA87E0, 16 bytes long.
 Data: <h&#148;&#218; &#203;           > 68 94 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CB10DA6870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{291} normal block at 0x000001CB10DA84C0, 16 bytes long.
 Data: <@&#148;&#218; &#203;           > 40 94 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CB10DA6750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{289} normal block at 0x000001CB10DA8790, 16 bytes long.
 Data: < &#147;&#218; &#203;           > 88 93 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CB10DA8DD0, 16 bytes long.
 Data: <`&#147;&#218; &#203;           > 60 93 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CB10DA8470, 16 bytes long.
 Data: <8&#147;&#218; &#203;           > 38 93 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CB10DA8E70, 16 bytes long.
 Data: < &#147;&#218; &#203;           > 10 93 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CB10DA8420, 16 bytes long.
 Data: <&#232;&#146;&#218; &#203;           > E8 92 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CB10DA83D0, 16 bytes long.
 Data: <&#192;&#146;&#218; &#203;           > C0 92 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CB10DA8380, 16 bytes long.
 Data: < U&#218; &#203;           > 80 55 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CB10DA5580, 40 bytes long.
 Data: < &#131;&#218; &#203;   P C &#203;   > 80 83 DA 10 CB 01 00 00 50 0E 43 13 CB 01 00 00 
{280} normal block at 0x000001CB10DA8330, 16 bytes long.
 Data: <&#160;&#146;&#218; &#203;           > A0 92 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CB10DA86F0, 16 bytes long.
 Data: <x&#146;&#218; &#203;           > 78 92 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CB10DA65D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{277} normal block at 0x000001CB10DA8240, 16 bytes long.
 Data: <P&#146;&#218; &#203;           > 50 92 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CB10DA9250, 992 bytes long.
 Data: <@&#130;&#218; &#203;   &#208;e&#218; &#203;   > 40 82 DA 10 CB 01 00 00 D0 65 DA 10 CB 01 00 00 
{112} normal block at 0x000001CB10DA6690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{111} normal block at 0x000001CB10D9A6F0, 16 bytes long.
 Data: <&#208;V&#218; &#203;           > D0 56 DA 10 CB 01 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x000001CB10DA56D0, 40 bytes long.
 Data: <&#240;&#166;&#217; &#203;    f&#218; &#203;   > F0 A6 D9 10 CB 01 00 00 90 66 DA 10 CB 01 00 00 
{89} normal block at 0x000001CB10D9A5B0, 16 bytes long.
 Data: < &#234;&#202;A&#247;           > 80 EA CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CB10D9A560, 16 bytes long.
 Data: <@&#233;&#202;A&#247;           > 40 E9 CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001CB10D9A330, 16 bytes long.
 Data: <&#248;W&#199;A&#247;           > F8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001CB10D9A2E0, 16 bytes long.
 Data: <&#216;W&#199;A&#247;           > D8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001CB10D9A4C0, 16 bytes long.
 Data: <P &#199;A&#247;           > 50 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001CB10D9A1F0, 16 bytes long.
 Data: <0 &#199;A&#247;           > 30 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001CB10D9A150, 16 bytes long.
 Data: <&#224; &#199;A&#247;           > E0 02 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001CB10D9A100, 16 bytes long.
 Data: <  &#199;A&#247;           > 10 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001CB10D9A470, 16 bytes long.
 Data: <p &#199;A&#247;           > 70 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001CB10D9A0B0, 16 bytes long.
 Data: < &#192;&#197;A&#247;           > 18 C0 C5 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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