Task 38621605

Name hif2a_2_A27_A05_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND7759_0
Workunit 31572469
Created 20 Apr 2026, 10:28:01 UTC
Sent 20 Apr 2026, 10:28:07 UTC
Report deadline 25 Apr 2026, 10:28:07 UTC
Received 20 Apr 2026, 22:30:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 2 hours 51 min 51 sec
CPU time 2 hours 51 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 407.29 MB
Peak swap size 9.63 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
21:38:52 (1380): wrapper (7.9.26016): starting
21:38:52 (1380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
21:38:53 (1380): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:38:53 (1380): 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\1\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\1\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
00:29:37 (1380): C:/Windows/system32/cmd.exe exited; CPU time 10261.156250
00:29:37 (1380): 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: 216799741 bytes.
Dumping objects ->
{3835685} normal block at 0x0000015887039FC0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x000001588703A6C0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x00000158852E6370, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x00000158852E6220, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x00000158852E6140, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x0000015886FE6F90, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x0000015885346C40, 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) : {3835596} normal block at 0x00000158852DF160, 8 bytes long.
 Data: <  $&#133;X   > 00 00 24 85 58 01 00 00 
{3834756} normal block at 0x0000015885346E40, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000158852DF200, 8 bytes long.
 Data: < &#229;,&#133;X   > 90 E5 2C 85 58 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000158852D2A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000158852D0430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000158852E7120, 16 bytes long.
 Data: <  .&#133;X           > 88 81 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000158852E7710, 16 bytes long.
 Data: <` .&#133;X           > 60 81 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000158852E0950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000158852E7A80, 16 bytes long.
 Data: <8 .&#133;X           > 38 81 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000158852E70D0, 16 bytes long.
 Data: <  .&#133;X           > 10 81 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000158852E7080, 16 bytes long.
 Data: <&#232; .&#133;X           > E8 80 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000158852E7850, 16 bytes long.
 Data: <&#192; .&#133;X           > C0 80 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000158852E6530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000158852E7260, 16 bytes long.
 Data: <  -&#133;X           > 08 1B 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000158852E0EF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000158852E78F0, 16 bytes long.
 Data: <&#224; -&#133;X           > E0 1A 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000158852E7350, 16 bytes long.
 Data: <&#184; -&#133;X           > B8 1A 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000158852E7620, 16 bytes long.
 Data: <  -&#133;X           > 90 1A 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000158852E7440, 16 bytes long.
 Data: <h -&#133;X           > 68 1A 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000158852E7030, 16 bytes long.
 Data: <@ -&#133;X           > 40 1A 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000158852E7C10, 16 bytes long.
 Data: <  -&#133;X           > 18 1A 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000158852E0A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000158852E7530, 16 bytes long.
 Data: <&#240; -&#133;X           > F0 19 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000158852D19F0, 320 bytes long.
 Data: <0u.&#133;X   p .&#133;X   > 30 75 2E 85 58 01 00 00 70 0A 2E 85 58 01 00 00 
{274} normal block at 0x00000158852E7990, 16 bytes long.
 Data: <&#160; .&#133;X           > A0 80 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000158852E73F0, 16 bytes long.
 Data: <x .&#133;X           > 78 80 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000158852E0710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000158852E6F40, 16 bytes long.
 Data: <P .&#133;X           > 50 80 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000158852E12B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000158852E78A0, 16 bytes long.
 Data: <  .&#133;X           > 98 7F 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000158852E7B20, 16 bytes long.
 Data: <p .&#133;X           > 70 7F 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000158852E7170, 16 bytes long.
 Data: <H .&#133;X           > 48 7F 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000158852E7800, 16 bytes long.
 Data: <  .&#133;X           > 20 7F 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000158852E6EF0, 16 bytes long.
 Data: <&#248;~.&#133;X           > F8 7E 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000158852E79E0, 16 bytes long.
 Data: <&#208;~.&#133;X           > D0 7E 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000158852E7AD0, 16 bytes long.
 Data: < f.&#133;X           > 10 66 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000158852E6610, 40 bytes long.
 Data: <&#208;z.&#133;X    o&#254;&#134;X   > D0 7A 2E 85 58 01 00 00 90 6F FE 86 58 01 00 00 
{260} normal block at 0x00000158852E7CB0, 16 bytes long.
 Data: <&#176;~.&#133;X           > B0 7E 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000158852E6EA0, 16 bytes long.
 Data: < ~.&#133;X           > 88 7E 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000158852E1010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000158852E7DA0, 16 bytes long.
 Data: <`~.&#133;X           > 60 7E 2E 85 58 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000158852E7E60, 992 bytes long.
 Data: <&#160;}.&#133;X     .&#133;X   > A0 7D 2E 85 58 01 00 00 10 10 2E 85 58 01 00 00 
{92} normal block at 0x00000158852E08F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000158852DEA30, 16 bytes long.
 Data: <&#224; -&#133;X           > E0 0B 2D 85 58 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000158852D0BE0, 40 bytes long.
 Data: <0&#234;-&#133;X   &#240; .&#133;X   > 30 EA 2D 85 58 01 00 00 F0 08 2E 85 58 01 00 00 
{69} normal block at 0x00000158852DEBC0, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000158852DE350, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000158852DE5D0, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000158852DE710, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000158852DE670, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000158852DF0C0, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000158852DF070, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000158852DE6C0, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000158852DE800, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000158852DEC60, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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