Task 38614903

Name hif2a_2_A17_A25_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND1248_1
Workunit 31566948
Created 17 Apr 2026, 13:58:15 UTC
Sent 17 Apr 2026, 13:58:25 UTC
Report deadline 22 Apr 2026, 13:58:25 UTC
Received 17 Apr 2026, 16:12:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652093
Run time 2 hours 13 min 57 sec
CPU time 2 hours 20 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,736.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.63 MB
Peak swap size 24.62 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:59:01 (14720): wrapper (7.9.26016): starting
15:59:01 (14720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
15:59:02 (14720): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:59:02 (14720): 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\10\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\10\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
18:12:03 (14720): C:/Windows/system32/cmd.exe exited; CPU time 8428.828125
18:12:03 (14720): 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: 140181971 bytes.
Dumping objects ->
{3835264} normal block at 0x0000016974418650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000169724E4F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x00000169724E4F80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835231} normal block at 0x00000169724E48F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000169724E4EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835189} normal block at 0x00000169744290C0, 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) : {3835176} normal block at 0x00000169724DDDA0, 8 bytes long.
 Data: <  &#165;ri   > 00 00 A5 72 69 01 00 00 
{3833959} normal block at 0x00000169724DDD00, 8 bytes long.
 Data: < &#215;Cti   > 80 D7 43 74 69 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000169724D1A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000169724CFDF0, 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 0x00000169724E56E0, 16 bytes long.
 Data: <&#232;gNri           > E8 67 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000169724E6220, 16 bytes long.
 Data: <&#192;gNri           > C0 67 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000169724E0C20, 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 0x00000169724E6180, 16 bytes long.
 Data: < gNri           > 98 67 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000169724E5F50, 16 bytes long.
 Data: <pgNri           > 70 67 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000169724E55A0, 16 bytes long.
 Data: <HgNri           > 48 67 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000169724E5F00, 16 bytes long.
 Data: < gNri           > 20 67 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000169724E4AB0, 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 0x00000169724E60E0, 16 bytes long.
 Data: <8&#197;Lri           > 38 C5 4C 72 69 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000169724E0FE0, 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 0x00000169724E63B0, 16 bytes long.
 Data: < &#197;Lri           > 10 C5 4C 72 69 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000169724E61D0, 16 bytes long.
 Data: <&#232;&#196;Lri           > E8 C4 4C 72 69 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000169724E5E60, 16 bytes long.
 Data: <&#192;&#196;Lri           > C0 C4 4C 72 69 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000169724E5A50, 16 bytes long.
 Data: < &#196;Lri           > 98 C4 4C 72 69 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000169724E6270, 16 bytes long.
 Data: <p&#196;Lri           > 70 C4 4C 72 69 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000169724E5B40, 16 bytes long.
 Data: <H&#196;Lri           > 48 C4 4C 72 69 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000169724E1040, 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 0x00000169724E59B0, 16 bytes long.
 Data: < &#196;Lri           > 20 C4 4C 72 69 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000169724CC420, 320 bytes long.
 Data: <&#176;YNri   @ Nri   > B0 59 4E 72 69 01 00 00 40 10 4E 72 69 01 00 00 
{275} normal block at 0x00000169724E5DC0, 16 bytes long.
 Data: < gNri           > 00 67 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000169724E5FA0, 16 bytes long.
 Data: <&#216;fNri           > D8 66 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000169724E0F80, 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 0x00000169724E5D70, 16 bytes long.
 Data: <&#176;fNri           > B0 66 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000169724E0E60, 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 0x00000169724E6310, 16 bytes long.
 Data: <&#248;eNri           > F8 65 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000169724E6040, 16 bytes long.
 Data: <&#208;eNri           > D0 65 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000169724E5EB0, 16 bytes long.
 Data: <&#168;eNri           > A8 65 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000169724E5D20, 16 bytes long.
 Data: < eNri           > 80 65 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000169724E5550, 16 bytes long.
 Data: <XeNri           > 58 65 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000169724E5910, 16 bytes long.
 Data: <0eNri           > 30 65 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000169724E6400, 16 bytes long.
 Data: < KNri           > 90 4B 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000169724E4B90, 40 bytes long.
 Data: < dNri   &#192; Bti   > 00 64 4E 72 69 01 00 00 C0 90 42 74 69 01 00 00 
{261} normal block at 0x00000169724E5960, 16 bytes long.
 Data: < eNri           > 10 65 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000169724E5CD0, 16 bytes long.
 Data: <&#232;dNri           > E8 64 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000169724E0DA0, 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 0x00000169724E5730, 16 bytes long.
 Data: <&#192;dNri           > C0 64 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000169724E64C0, 992 bytes long.
 Data: <0WNri   &#160; Nri   > 30 57 4E 72 69 01 00 00 A0 0D 4E 72 69 01 00 00 
{93} normal block at 0x00000169724E0EC0, 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 0x00000169724DDC10, 16 bytes long.
 Data: <&#160; Nri           > A0 06 4E 72 69 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000169724E06A0, 40 bytes long.
 Data: < &#220;Mri   &#192; Nri   > 10 DC 4D 72 69 01 00 00 C0 0E 4E 72 69 01 00 00 
{70} normal block at 0x00000169724DCFE0, 16 bytes long.
 Data: < &#234;&#224;Q&#246;           > 80 EA E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000169724DCF40, 16 bytes long.
 Data: <@&#233;&#224;Q&#246;           > 40 E9 E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000169724DD300, 16 bytes long.
 Data: <&#248;W&#221;Q&#246;           > F8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000169724DD580, 16 bytes long.
 Data: <&#216;W&#221;Q&#246;           > D8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000169724DD940, 16 bytes long.
 Data: <P &#221;Q&#246;           > 50 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000169724DD8F0, 16 bytes long.
 Data: <0 &#221;Q&#246;           > 30 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000169724DD1C0, 16 bytes long.
 Data: <&#224; &#221;Q&#246;           > E0 02 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000169724DD620, 16 bytes long.
 Data: <  &#221;Q&#246;           > 10 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000169724DD6C0, 16 bytes long.
 Data: <p &#221;Q&#246;           > 70 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000169724DD5D0, 16 bytes long.
 Data: < &#192;&#219;Q&#246;           > 18 C0 DB 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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