Task 38622915

Name hif2a_2_A02_A35_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND1444_0
Workunit 31573603
Created 21 Apr 2026, 1:37:56 UTC
Sent 21 Apr 2026, 1:38:07 UTC
Report deadline 26 Apr 2026, 1:38:07 UTC
Received 21 Apr 2026, 7:19:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 5 hours 40 min 21 sec
CPU time 5 hours 5 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.26 MB
Peak swap size 12.66 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:39:08 (15076): wrapper (7.9.26016): starting
18:39:08 (15076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
18:39:09 (15076): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:39:09 (15076): 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\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:\ProgramData\BOINC\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
00:18:35 (15076): C:/Windows/system32/cmd.exe exited; CPU time 18354.437500
00:18:35 (15076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 270969651 bytes.
Dumping objects ->
{3835316} normal block at 0x0000022B43FF5300, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000022B43FF5140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000022B43FF5760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000022B43FF56F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000022B43FF51B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000022B45CF6F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000022B45D0EF60, 102 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) : {3835227} normal block at 0x0000022B43FEDC80, 8 bytes long.
 Data: <  AD+   > 00 00 41 44 2B 02 00 00 
{3834576} normal block at 0x0000022B45D0EEB0, 102 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 0x0000022B43FED0A0, 8 bytes long.
 Data: <@&#216;&#253;C+   > 40 D8 FD 43 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022B43FE1700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022B43FDEDE0, 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 0x0000022B43FF61F0, 16 bytes long.
 Data: <&#200;k&#255;C+           > C8 6B FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022B43FF6600, 16 bytes long.
 Data: <&#160;k&#255;C+           > A0 6B FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B43FF0E00, 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 0x0000022B43FF61A0, 16 bytes long.
 Data: <xk&#255;C+           > 78 6B FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022B43FF5F70, 16 bytes long.
 Data: <Pk&#255;C+           > 50 6B FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B43FF5FC0, 16 bytes long.
 Data: <(k&#255;C+           > 28 6B FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022B43FF60B0, 16 bytes long.
 Data: < k&#255;C+           > 00 6B FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B43FF50D0, 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 0x0000022B43FF6740, 16 bytes long.
 Data: <  &#254;C+           > 98 02 FE 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022B43FF0EC0, 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 0x0000022B43FF5B10, 16 bytes long.
 Data: <p &#254;C+           > 70 02 FE 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022B43FF5C00, 16 bytes long.
 Data: <H &#254;C+           > 48 02 FE 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022B43FF62E0, 16 bytes long.
 Data: <  &#254;C+           > 20 02 FE 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B43FF6100, 16 bytes long.
 Data: <&#248; &#254;C+           > F8 01 FE 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B43FF6010, 16 bytes long.
 Data: <&#208; &#254;C+           > D0 01 FE 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B43FF64C0, 16 bytes long.
 Data: <&#168; &#254;C+           > A8 01 FE 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B43FF0B00, 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 0x0000022B43FF5A70, 16 bytes long.
 Data: <  &#254;C+           > 80 01 FE 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022B43FE0180, 320 bytes long.
 Data: <pZ&#255;C+     &#255;C+   > 70 5A FF 43 2B 02 00 00 00 0B FF 43 2B 02 00 00 
{275} normal block at 0x0000022B43FF66F0, 16 bytes long.
 Data: <&#224;j&#255;C+           > E0 6A FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022B43FF5ED0, 16 bytes long.
 Data: <&#184;j&#255;C+           > B8 6A FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B43FF0F80, 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 0x0000022B43FF5F20, 16 bytes long.
 Data: < j&#255;C+           > 90 6A FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022B43FF1220, 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 0x0000022B43FF63D0, 16 bytes long.
 Data: <&#216;i&#255;C+           > D8 69 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022B43FF6330, 16 bytes long.
 Data: <&#176;i&#255;C+           > B0 69 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022B43FF6650, 16 bytes long.
 Data: < i&#255;C+           > 88 69 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022B43FF6420, 16 bytes long.
 Data: <`i&#255;C+           > 60 69 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B43FF5E80, 16 bytes long.
 Data: <8i&#255;C+           > 38 69 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022B43FF6510, 16 bytes long.
 Data: < i&#255;C+           > 10 69 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022B43FF6290, 16 bytes long.
 Data: <&#208;W&#255;C+           > D0 57 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B43FF57D0, 40 bytes long.
 Data: < b&#255;C+   po&#207;E+   > 90 62 FF 43 2B 02 00 00 70 6F CF 45 2B 02 00 00 
{261} normal block at 0x0000022B43FF5AC0, 16 bytes long.
 Data: <&#240;h&#255;C+           > F0 68 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022B43FF5B60, 16 bytes long.
 Data: <&#200;h&#255;C+           > C8 68 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B43FF17C0, 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 0x0000022B43FF6380, 16 bytes long.
 Data: <&#160;h&#255;C+           > A0 68 FF 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022B43FF68A0, 992 bytes long.
 Data: < c&#255;C+   &#192; &#255;C+   > 80 63 FF 43 2B 02 00 00 C0 17 FF 43 2B 02 00 00 
{93} normal block at 0x0000022B43FF1280, 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 0x0000022B43FED1E0, 16 bytes long.
 Data: <&#176;&#199;&#253;C+           > B0 C7 FD 43 2B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022B43FDC7B0, 40 bytes long.
 Data: <&#224;&#209;&#254;C+     &#255;C+   > E0 D1 FE 43 2B 02 00 00 80 12 FF 43 2B 02 00 00 
{70} normal block at 0x0000022B43FED730, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022B43FED690, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022B43FED640, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022B43FEDF50, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022B43FEDB40, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022B43FED050, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022B43FED4B0, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022B43FED5F0, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022B43FED6E0, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022B43FED320, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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