Task 38619074

Name hif2a_2_A09_A10_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND3395_0
Workunit 31570481
Created 18 Apr 2026, 18:25:30 UTC
Sent 18 Apr 2026, 18:25:36 UTC
Report deadline 23 Apr 2026, 18:25:36 UTC
Received 19 Apr 2026, 8:59:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 3 hours 37 min 46 sec
CPU time 3 hours 37 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.76 MB
Peak swap size 9.44 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
07:34:21 (3428): wrapper (7.9.26016): starting
07:34:21 (3428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
07:34:24 (3428): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:34:24 (3428): 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
10:59:08 (3428): C:/Windows/system32/cmd.exe exited; CPU time 13066.390625
10:59:08 (3428): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 120818845 bytes.
Dumping objects ->
{3835306} normal block at 0x00000182C6061480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000182C6060F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x00000182C6060990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x00000182C6060C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000182C6060BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x00000182C610AE20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000182C60A8380, 180 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) : {3835217} normal block at 0x00000182C43D7DF0, 8 bytes long.
 Data: <  3&#196;&#130;   > 00 00 33 C4 82 01 00 00 
{3834572} normal block at 0x00000182C60A8650, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000182C43D7BC0, 8 bytes long.
 Data: <&#176;h &#198;&#130;   > B0 68 16 C6 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000182C43E13E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000182C43DD140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000182C43E2880, 16 bytes long.
 Data: < 6>&#196;&#130;           > 88 36 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000182C43E2830, 16 bytes long.
 Data: <`6>&#196;&#130;           > 60 36 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000182C43DDCB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000182C43E2FB0, 16 bytes long.
 Data: <86>&#196;&#130;           > 38 36 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000182C43E26F0, 16 bytes long.
 Data: < 6>&#196;&#130;           > 10 36 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000182C43E2F60, 16 bytes long.
 Data: <&#232;5>&#196;&#130;           > E8 35 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000182C43E2E70, 16 bytes long.
 Data: <&#192;5>&#196;&#130;           > C0 35 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000182C43DC520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000182C43E26A0, 16 bytes long.
 Data: <&#216;&#208;=&#196;&#130;           > D8 D0 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000182C43DD710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000182C43E2DD0, 16 bytes long.
 Data: <&#176;&#208;=&#196;&#130;           > B0 D0 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000182C43E3000, 16 bytes long.
 Data: < &#208;=&#196;&#130;           > 88 D0 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000182C43E2790, 16 bytes long.
 Data: <`&#208;=&#196;&#130;           > 60 D0 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000182C43E2650, 16 bytes long.
 Data: <8&#208;=&#196;&#130;           > 38 D0 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000182C43E2600, 16 bytes long.
 Data: < &#208;=&#196;&#130;           > 10 D0 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000182C43E2D80, 16 bytes long.
 Data: <&#232;&#207;=&#196;&#130;           > E8 CF 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000182C43DD530, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000182C43E2CE0, 16 bytes long.
 Data: <&#192;&#207;=&#196;&#130;           > C0 CF 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000182C43DCFC0, 320 bytes long.
 Data: <&#224;,>&#196;&#130;   0&#213;=&#196;&#130;   > E0 2C 3E C4 82 01 00 00 30 D5 3D C4 82 01 00 00 
{268} normal block at 0x00000182C43E2BF0, 16 bytes long.
 Data: <&#160;5>&#196;&#130;           > A0 35 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000182C43E3140, 16 bytes long.
 Data: <x5>&#196;&#130;           > 78 35 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000182C43DD890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000182C43E2E20, 16 bytes long.
 Data: <P5>&#196;&#130;           > 50 35 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000182C43DDAD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000182C43E2F10, 16 bytes long.
 Data: < 4>&#196;&#130;           > 98 34 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000182C43E2B50, 16 bytes long.
 Data: <p4>&#196;&#130;           > 70 34 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000182C43E2560, 16 bytes long.
 Data: <H4>&#196;&#130;           > 48 34 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000182C43E2C90, 16 bytes long.
 Data: < 4>&#196;&#130;           > 20 34 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000182C43E2290, 16 bytes long.
 Data: <&#248;3>&#196;&#130;           > F8 33 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000182C43E24C0, 16 bytes long.
 Data: <&#208;3>&#196;&#130;           > D0 33 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000182C43E2470, 16 bytes long.
 Data: <&#192;&#192;=&#196;&#130;           > C0 C0 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000182C43DC0C0, 40 bytes long.
 Data: <p$>&#196;&#130;    &#174; &#198;&#130;   > 70 24 3E C4 82 01 00 00 20 AE 10 C6 82 01 00 00 
{254} normal block at 0x00000182C43E2D30, 16 bytes long.
 Data: <&#176;3>&#196;&#130;           > B0 33 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000182C43E21F0, 16 bytes long.
 Data: < 3>&#196;&#130;           > 88 33 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000182C43DD590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000182C43E2420, 16 bytes long.
 Data: <`3>&#196;&#130;           > 60 33 3E C4 82 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000182C43E3360, 992 bytes long.
 Data: < $>&#196;&#130;   &#144;&#213;=&#196;&#130;   > 20 24 3E C4 82 01 00 00 90 D5 3D C4 82 01 00 00 
{86} normal block at 0x00000182C43DDC50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000182C43D7350, 16 bytes long.
 Data: <`&#195;=&#196;&#130;           > 60 C3 3D C4 82 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000182C43DC360, 40 bytes long.
 Data: <Ps=&#196;&#130;   P&#220;=&#196;&#130;   > 50 73 3D C4 82 01 00 00 50 DC 3D C4 82 01 00 00 
{63} normal block at 0x00000182C43D7170, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000182C43D7850, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000182C43D7B70, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000182C43D8020, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000182C43D7CB0, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000182C43D7F80, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000182C43D7A30, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000182C43D75D0, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000182C43D7E90, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000182C43D77B0, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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