Task 38582337

Name HIF2A_A16_A02_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0188_0
Workunit 31546662
Created 13 Dec 2025, 2:10:44 UTC
Sent 13 Dec 2025, 2:10:46 UTC
Report deadline 18 Dec 2025, 2:10:46 UTC
Received 13 Dec 2025, 6:55:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 4 hours 36 min 12 sec
CPU time 4 hours 36 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.98 MB
Peak swap size 4.99 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:12:45 (50768): wrapper (7.9.26016): starting
20:12:45 (50768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
20:13:13 (50768): Library/usr/bin/tar.exe exited; CPU time 0.093750
20:13:13 (50768): 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 'D:\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 'D:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:55:15 (50768): C:/Windows/system32/cmd.exe exited; CPU time 16572.437500
00:55:15 (50768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 319716063 bytes.
Dumping objects ->
{3835521} normal block at 0x000001A16C1E4300, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835510} normal block at 0x000001A16DF35250, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835499} normal block at 0x000001A16DF35190, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835488} normal block at 0x000001A16DF35CD0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835477} normal block at 0x000001A16DF35310, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835446} normal block at 0x000001A16C1E4290, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x000001A16C1DCB10, 8 bytes long.
 Data: <  &#199;m&#161;   > 00 00 C7 6D A1 01 00 00 
{3833963} normal block at 0x000001A16C1DD650, 8 bytes long.
 Data: < &#218; l&#161;   > 90 DA 1C 6C A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A16C1D0680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A16C1CF030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A16C1E5C30, 16 bytes long.
 Data: <&#200;a l&#161;           > C8 61 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A16C1E5780, 16 bytes long.
 Data: <&#160;a l&#161;           > A0 61 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A16C1DF190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A16C1E4EC0, 16 bytes long.
 Data: <xa l&#161;           > 78 61 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A16C1E5AA0, 16 bytes long.
 Data: <Pa l&#161;           > 50 61 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A16C1E5A00, 16 bytes long.
 Data: <(a l&#161;           > 28 61 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A16C1E5050, 16 bytes long.
 Data: < a l&#161;           > 00 61 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A16C1E40D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A16C1E5A50, 16 bytes long.
 Data: <&#232;K l&#161;           > E8 4B 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A16C1DED10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A16C1E5640, 16 bytes long.
 Data: <&#192;K l&#161;           > C0 4B 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A16C1E5320, 16 bytes long.
 Data: < K l&#161;           > 98 4B 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A16C1E5000, 16 bytes long.
 Data: <pK l&#161;           > 70 4B 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A16C1E52D0, 16 bytes long.
 Data: <HK l&#161;           > 48 4B 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A16C1E5B90, 16 bytes long.
 Data: < K l&#161;           > 20 4B 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A16C1E59B0, 16 bytes long.
 Data: <&#248;J l&#161;           > F8 4A 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A16C1DF370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A16C1E4D30, 16 bytes long.
 Data: <&#208;J l&#161;           > D0 4A 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A16C1E4AD0, 320 bytes long.
 Data: <0M l&#161;   p&#243; l&#161;   > 30 4D 1E 6C A1 01 00 00 70 F3 1D 6C A1 01 00 00 
{277} normal block at 0x000001A16C1E4E70, 16 bytes long.
 Data: <&#224;` l&#161;           > E0 60 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A16C1E55A0, 16 bytes long.
 Data: <&#184;` l&#161;           > B8 60 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A16C1DEB90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A16C1E57D0, 16 bytes long.
 Data: < ` l&#161;           > 90 60 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A16C1DF7F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A16C1E50F0, 16 bytes long.
 Data: <&#216;_ l&#161;           > D8 5F 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A16C1E5280, 16 bytes long.
 Data: <&#176;_ l&#161;           > B0 5F 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A16C1E4FB0, 16 bytes long.
 Data: < _ l&#161;           > 88 5F 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A16C1E55F0, 16 bytes long.
 Data: <`_ l&#161;           > 60 5F 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A16C1E5730, 16 bytes long.
 Data: <8_ l&#161;           > 38 5F 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A16C1E5410, 16 bytes long.
 Data: < _ l&#161;           > 10 5F 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A16C1E5B40, 16 bytes long.
 Data: <&#240;? l&#161;           > F0 3F 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A16C1E3FF0, 40 bytes long.
 Data: <@[ l&#161;    B l&#161;   > 40 5B 1E 6C A1 01 00 00 90 42 1E 6C A1 01 00 00 
{263} normal block at 0x000001A16C1E5230, 16 bytes long.
 Data: <&#240;^ l&#161;           > F0 5E 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A16C1E4E20, 16 bytes long.
 Data: <&#200;^ l&#161;           > C8 5E 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A16C1DF0D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A16C1E5960, 16 bytes long.
 Data: <&#160;^ l&#161;           > A0 5E 1E 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A16C1E5EA0, 992 bytes long.
 Data: <`Y l&#161;   &#208;&#240; l&#161;   > 60 59 1E 6C A1 01 00 00 D0 F0 1D 6C A1 01 00 00 
{95} normal block at 0x000001A16C1DEB30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A16C1DD5B0, 16 bytes long.
 Data: < &#196; l&#161;           > 10 C4 1C 6C A1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A16C1CC410, 40 bytes long.
 Data: <&#176;&#213; l&#161;   0&#235; l&#161;   > B0 D5 1D 6C A1 01 00 00 30 EB 1D 6C A1 01 00 00 
{72} normal block at 0x000001A16C1DD0B0, 16 bytes long.
 Data: < &#234;&#165;&#170;&#246;           > 80 EA A5 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A16C1DD9C0, 16 bytes long.
 Data: <@&#233;&#165;&#170;&#246;           > 40 E9 A5 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A16C1DD920, 16 bytes long.
 Data: <&#248;W&#162;&#170;&#246;           > F8 57 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A16C1DD4C0, 16 bytes long.
 Data: <&#216;W&#162;&#170;&#246;           > D8 57 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A16C1DCBB0, 16 bytes long.
 Data: <P &#162;&#170;&#246;           > 50 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A16C1DD060, 16 bytes long.
 Data: <0 &#162;&#170;&#246;           > 30 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A16C1DD1A0, 16 bytes long.
 Data: <&#224; &#162;&#170;&#246;           > E0 02 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A16C1DCF70, 16 bytes long.
 Data: <  &#162;&#170;&#246;           > 10 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A16C1DCD90, 16 bytes long.
 Data: <p &#162;&#170;&#246;           > 70 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A16C1DD560, 16 bytes long.
 Data: < &#192;&#160;&#170;&#246;           > 18 C0 A0 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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