Task 38625687

Name hif2a_2_A28_A22_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND7337_0
Workunit 31575850
Created 23 Apr 2026, 22:42:56 UTC
Sent 23 Apr 2026, 22:43:02 UTC
Report deadline 28 Apr 2026, 22:43:02 UTC
Received 24 Apr 2026, 3:54:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 1 hours 37 min 59 sec
CPU time 1 hours 37 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.77 MB
Peak swap size 9.67 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
04:18:18 (4504): wrapper (7.9.26016): starting
04:18:18 (4504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
04:18:19 (4504): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:18:19 (4504): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
05:53:34 (4504): C:/Windows/system32/cmd.exe exited; CPU time 5879.812500
05:53:34 (4504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 116915677 bytes.
Dumping objects ->
{3835638} normal block at 0x00000227268BD6D0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x00000227268BCB70, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000022724B050D0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000022724B05060, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000022724B05290, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000022726907020, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000022726919680, 195 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) : {3835549} normal block at 0x0000022724AFDE60, 8 bytes long.
 Data: <  &#255;$'   > 00 00 FF 24 27 02 00 00 
{3834728} normal block at 0x0000022726919F80, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000022724AFD7D0, 8 bytes long.
 Data: < &#217;&#174;$'   > 90 D9 AE 24 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022724AF1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022724AF2890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000022724B06300, 16 bytes long.
 Data: <(m&#176;$'           > 28 6D B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022724B068A0, 16 bytes long.
 Data: < m&#176;$'           > 00 6D B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022724AFFE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000022724B05C70, 16 bytes long.
 Data: <&#216;l&#176;$'           > D8 6C B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022724B06670, 16 bytes long.
 Data: <&#176;l&#176;$'           > B0 6C B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022724B05F90, 16 bytes long.
 Data: < l&#176;$'           > 88 6C B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022724B062B0, 16 bytes long.
 Data: <`l&#176;$'           > 60 6C B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022724B05140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000022724B067B0, 16 bytes long.
 Data: <&#232;&#244;&#174;$'           > E8 F4 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022724B00110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000022724B05DB0, 16 bytes long.
 Data: <&#192;&#244;&#174;$'           > C0 F4 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022724B05CC0, 16 bytes long.
 Data: < &#244;&#174;$'           > 98 F4 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022724B06120, 16 bytes long.
 Data: <p&#244;&#174;$'           > 70 F4 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022724B06800, 16 bytes long.
 Data: <H&#244;&#174;$'           > 48 F4 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022724B06530, 16 bytes long.
 Data: < &#244;&#174;$'           > 20 F4 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022724B06260, 16 bytes long.
 Data: <&#248;&#243;&#174;$'           > F8 F3 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022724AFFD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000022724B05C20, 16 bytes long.
 Data: <&#208;&#243;&#174;$'           > D0 F3 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022724AEF3D0, 320 bytes long.
 Data: < \&#176;$'   P&#253;&#175;$'   > 20 5C B0 24 27 02 00 00 50 FD AF 24 27 02 00 00 
{272} normal block at 0x0000022724B060D0, 16 bytes long.
 Data: <@l&#176;$'           > 40 6C B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022724B06080, 16 bytes long.
 Data: < l&#176;$'           > 18 6C B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022724AFFFF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000022724B05EF0, 16 bytes long.
 Data: <&#240;k&#176;$'           > F0 6B B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022724AFFF90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000022724B06620, 16 bytes long.
 Data: <8k&#176;$'           > 38 6B B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022724B05B30, 16 bytes long.
 Data: < k&#176;$'           > 10 6B B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022724B06760, 16 bytes long.
 Data: <&#232;j&#176;$'           > E8 6A B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022724B06580, 16 bytes long.
 Data: <&#192;j&#176;$'           > C0 6A B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022724B061C0, 16 bytes long.
 Data: < j&#176;$'           > 98 6A B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022724B064E0, 16 bytes long.
 Data: <pj&#176;$'           > 70 6A B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022724B06210, 16 bytes long.
 Data: <PT&#176;$'           > 50 54 B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022724B05450, 40 bytes long.
 Data: < b&#176;$'    p &'   > 10 62 B0 24 27 02 00 00 20 70 90 26 27 02 00 00 
{258} normal block at 0x0000022724B06170, 16 bytes long.
 Data: <Pj&#176;$'           > 50 6A B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022724B06030, 16 bytes long.
 Data: <(j&#176;$'           > 28 6A B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022724B00050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000022724B05F40, 16 bytes long.
 Data: < j&#176;$'           > 00 6A B0 24 27 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022724B06A00, 992 bytes long.
 Data: <@_&#176;$'   P &#176;$'   > 40 5F B0 24 27 02 00 00 50 00 B0 24 27 02 00 00 
{90} normal block at 0x0000022724B005F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000022724AFDFA0, 16 bytes long.
 Data: <&#208;&#240;&#174;$'           > D0 F0 AE 24 27 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000022724AEF0D0, 40 bytes long.
 Data: <&#160;&#223;&#175;$'   &#240; &#176;$'   > A0 DF AF 24 27 02 00 00 F0 05 B0 24 27 02 00 00 
{67} normal block at 0x0000022724AFE3B0, 16 bytes long.
 Data: < &#234;!&#229;&#246;           > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022724AFD730, 16 bytes long.
 Data: <@&#233;!&#229;&#246;           > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022724AFD550, 16 bytes long.
 Data: <&#248;W &#229;&#246;           > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022724AFE2C0, 16 bytes long.
 Data: <&#216;W &#229;&#246;           > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022724AFE310, 16 bytes long.
 Data: <P  &#229;&#246;           > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022724AFDCD0, 16 bytes long.
 Data: <0  &#229;&#246;           > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022724AFDAA0, 16 bytes long.
 Data: <&#224;  &#229;&#246;           > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022724AFD500, 16 bytes long.
 Data: <   &#229;&#246;           > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022724AFE220, 16 bytes long.
 Data: <p  &#229;&#246;           > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022724AFD960, 16 bytes long.
 Data: < &#192; &#229;&#246;           > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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