Task 38621657

Name hif2a_2_A39_A27_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND3994_0
Workunit 31572520
Created 20 Apr 2026, 10:42:13 UTC
Sent 20 Apr 2026, 10:42:19 UTC
Report deadline 25 Apr 2026, 10:42:19 UTC
Received 20 Apr 2026, 12:38:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615825
Run time 1 hours 54 min 47 sec
CPU time 1 hours 51 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,910.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.63 MB
Peak swap size 6.64 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:43:13 (43596): wrapper (7.9.26016): starting
18:43:13 (43596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
18:43:15 (43596): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:43:15 (43596): 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\0\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\0\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
20:37:49 (43596): C:/Windows/system32/cmd.exe exited; CPU time 6712.750000
20:37:49 (43596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 143658351 bytes.
Dumping objects ->
{3835790} normal block at 0x0000024E479E0750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835779} normal block at 0x0000024E479E1160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835768} normal block at 0x0000024E479E0D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835757} normal block at 0x0000024E479E0D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835746} normal block at 0x0000024E45E37000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835715} normal block at 0x0000024E47A29390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835704} normal block at 0x0000024E47AB7DB0, 160 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) : {3835701} normal block at 0x0000024E45E2AD80, 8 bytes long.
 Data: <  &#218;EN   > 00 00 DA 45 4E 02 00 00 
{3834819} normal block at 0x0000024E47AB7B10, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000024E45E2A830, 8 bytes long.
 Data: <&#208; &#171;GN   > D0 88 AB 47 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024E45E3A220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024E45E21C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000024E45E37E00, 16 bytes long.
 Data: < &#134;&#227;EN           > 98 86 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024E45E38210, 16 bytes long.
 Data: <p&#134;&#227;EN           > 70 86 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024E45E32140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000024E45E37B80, 16 bytes long.
 Data: <H&#134;&#227;EN           > 48 86 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024E45E37D60, 16 bytes long.
 Data: < &#134;&#227;EN           > 20 86 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024E45E37EF0, 16 bytes long.
 Data: <&#248;&#133;&#227;EN           > F8 85 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024E45E37950, 16 bytes long.
 Data: <&#208;&#133;&#227;EN           > D0 85 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024E45E37230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000024E45E37900, 16 bytes long.
 Data: <8 &#226;EN           > 38 12 E2 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024E45E316C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000024E45E37450, 16 bytes long.
 Data: <  &#226;EN           > 10 12 E2 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024E45E37D10, 16 bytes long.
 Data: <&#232; &#226;EN           > E8 11 E2 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024E45E37720, 16 bytes long.
 Data: <&#192; &#226;EN           > C0 11 E2 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024E45E37CC0, 16 bytes long.
 Data: <  &#226;EN           > 98 11 E2 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024E45E37B30, 16 bytes long.
 Data: <p &#226;EN           > 70 11 E2 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024E45E38080, 16 bytes long.
 Data: <H &#226;EN           > 48 11 E2 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024E45E32080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000024E45E379F0, 16 bytes long.
 Data: <  &#226;EN           > 20 11 E2 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024E45E21120, 320 bytes long.
 Data: <&#240;y&#227;EN     &#227;EN   > F0 79 E3 45 4E 02 00 00 80 20 E3 45 4E 02 00 00 
{279} normal block at 0x0000024E45E37FE0, 16 bytes long.
 Data: <&#176;&#133;&#227;EN           > B0 85 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024E45E376D0, 16 bytes long.
 Data: < &#133;&#227;EN           > 88 85 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024E45E318A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000024E45E38120, 16 bytes long.
 Data: <`&#133;&#227;EN           > 60 85 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024E45E31B40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000024E45E37810, 16 bytes long.
 Data: <&#168;&#132;&#227;EN           > A8 84 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024E45E37590, 16 bytes long.
 Data: < &#132;&#227;EN           > 80 84 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024E45E37DB0, 16 bytes long.
 Data: <X&#132;&#227;EN           > 58 84 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024E45E378B0, 16 bytes long.
 Data: <0&#132;&#227;EN           > 30 84 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024E45E37EA0, 16 bytes long.
 Data: < &#132;&#227;EN           > 08 84 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024E45E37F90, 16 bytes long.
 Data: <&#224;&#131;&#227;EN           > E0 83 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024E45E38260, 16 bytes long.
 Data: <&#160;k&#227;EN           > A0 6B E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024E45E36BA0, 40 bytes long.
 Data: <`&#130;&#227;EN    &#147;&#162;GN   > 60 82 E3 45 4E 02 00 00 90 93 A2 47 4E 02 00 00 
{265} normal block at 0x0000024E45E374A0, 16 bytes long.
 Data: <&#192;&#131;&#227;EN           > C0 83 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024E45E37A40, 16 bytes long.
 Data: < &#131;&#227;EN           > 98 83 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024E45E31D80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000024E45E379A0, 16 bytes long.
 Data: <p&#131;&#227;EN           > 70 83 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024E45E38370, 992 bytes long.
 Data: <&#160;y&#227;EN     &#227;EN   > A0 79 E3 45 4E 02 00 00 80 1D E3 45 4E 02 00 00 
{97} normal block at 0x0000024E45E31AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000024E45E2AC40, 16 bytes long.
 Data: <&#160;r&#227;EN           > A0 72 E3 45 4E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000024E45E372A0, 40 bytes long.
 Data: <@&#172;&#226;EN   &#224; &#227;EN   > 40 AC E2 45 4E 02 00 00 E0 1A E3 45 4E 02 00 00 
{74} normal block at 0x0000024E45E2AB50, 16 bytes long.
 Data: < &#234;&#239; &#247;           > 80 EA EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024E45E2A8D0, 16 bytes long.
 Data: <@&#233;&#239; &#247;           > 40 E9 EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024E45E2B4B0, 16 bytes long.
 Data: <&#248;W&#236; &#247;           > F8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024E45E2A970, 16 bytes long.
 Data: <&#216;W&#236; &#247;           > D8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024E45E2ACE0, 16 bytes long.
 Data: <P &#236; &#247;           > 50 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024E45E2AE70, 16 bytes long.
 Data: <0 &#236; &#247;           > 30 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024E45E2AA10, 16 bytes long.
 Data: <&#224; &#236; &#247;           > E0 02 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024E45E2AA60, 16 bytes long.
 Data: <  &#236; &#247;           > 10 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024E45E2AAB0, 16 bytes long.
 Data: <p &#236; &#247;           > 70 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024E45E2B690, 16 bytes long.
 Data: < &#192;&#234; &#247;           > 18 C0 EA 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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