Task 38581489

Name HIF2A_A31_A23_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND5361_0
Workunit 31546010
Created 12 Dec 2025, 10:49:55 UTC
Sent 12 Dec 2025, 10:50:04 UTC
Report deadline 17 Dec 2025, 10:50:04 UTC
Received 12 Dec 2025, 15:39:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645900
Run time 4 hours 20 min 6 sec
CPU time 4 hours 10 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,861.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 439.23 MB
Peak swap size 4.93 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:09:45 (5188): wrapper (7.9.26016): starting
06:09:45 (5188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23_equil.pdb
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23_mdlambda.pdb
QB_A31_A23_min.pdb
QB_A31_A23_npt.pdb
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
QB_A31_A23_therm.pdb
run.bat
run.sh
06:09:46 (5188): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:09:46 (5188): 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\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 'C:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:39:23 (5188): C:/Windows/system32/cmd.exe exited; CPU time 15026.921875
10:39:23 (5188): 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: 224571883 bytes.
Dumping objects ->
{3835242} normal block at 0x000002D53FC30A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002D53FC30F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002D53FC30FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x000002D53FC31020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000002D53FC30840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x000002D53FD35690, 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) : {3835154} normal block at 0x000002D53E1B6690, 8 bytes long.
 Data: <  &#229;?&#213;   > 00 00 E5 3F D5 02 00 00 
{3833953} normal block at 0x000002D53E1B6640, 8 bytes long.
 Data: <&#160;&#164; >&#213;   > A0 A4 1A 3E D5 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002D53E1C02C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D53E1A5A70, 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 0x000002D53E1C10D0, 16 bytes long.
 Data: <&#200;7 >&#213;           > C8 37 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D53E1C1F30, 16 bytes long.
 Data: <&#160;7 >&#213;           > A0 37 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D53E1BCFD0, 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 0x000002D53E1C1EE0, 16 bytes long.
 Data: <x7 >&#213;           > 78 37 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D53E1C1DF0, 16 bytes long.
 Data: <P7 >&#213;           > 50 37 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D53E1C1580, 16 bytes long.
 Data: <(7 >&#213;           > 28 37 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D53E1C1DA0, 16 bytes long.
 Data: < 7 >&#213;           > 00 37 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D53E1BB1F0, 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 0x000002D53E1C1CB0, 16 bytes long.
 Data: < Z >&#213;           > 08 5A 1A 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D53E1BC6D0, 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 0x000002D53E1C1C10, 16 bytes long.
 Data: <&#224;Y >&#213;           > E0 59 1A 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D53E1C1210, 16 bytes long.
 Data: <&#184;Y >&#213;           > B8 59 1A 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D53E1C1BC0, 16 bytes long.
 Data: < Y >&#213;           > 90 59 1A 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D53E1C1B70, 16 bytes long.
 Data: <hY >&#213;           > 68 59 1A 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D53E1C1120, 16 bytes long.
 Data: <@Y >&#213;           > 40 59 1A 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D53E1C1B20, 16 bytes long.
 Data: < Y >&#213;           > 18 59 1A 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D53E1BD330, 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 0x000002D53E1C1D00, 16 bytes long.
 Data: <&#240;X >&#213;           > F0 58 1A 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D53E1A58F0, 320 bytes long.
 Data: <   >&#213;   0&#211; >&#213;   > 00 1D 1C 3E D5 02 00 00 30 D3 1B 3E D5 02 00 00 
{272} normal block at 0x000002D53E1C13F0, 16 bytes long.
 Data: <&#224;6 >&#213;           > E0 36 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D53E1C1990, 16 bytes long.
 Data: <&#184;6 >&#213;           > B8 36 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D53E1BD0F0, 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 0x000002D53E1C1AD0, 16 bytes long.
 Data: < 6 >&#213;           > 90 36 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D53E1BD2D0, 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 0x000002D53E1C16C0, 16 bytes long.
 Data: <&#216;5 >&#213;           > D8 35 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D53E1C1440, 16 bytes long.
 Data: <&#176;5 >&#213;           > B0 35 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D53E1C1670, 16 bytes long.
 Data: < 5 >&#213;           > 88 35 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D53E1C1D50, 16 bytes long.
 Data: <`5 >&#213;           > 60 35 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D53E1C1E40, 16 bytes long.
 Data: <85 >&#213;           > 38 35 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D53E1C1620, 16 bytes long.
 Data: < 5 >&#213;           > 10 35 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D53E1C18F0, 16 bytes long.
 Data: < &#177; >&#213;           > 80 B1 1B 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D53E1BB180, 40 bytes long.
 Data: <&#240;  >&#213;    V&#211;?&#213;   > F0 18 1C 3E D5 02 00 00 90 56 D3 3F D5 02 00 00 
{258} normal block at 0x000002D53E1C1940, 16 bytes long.
 Data: <&#240;4 >&#213;           > F0 34 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D53E1C2020, 16 bytes long.
 Data: <&#200;4 >&#213;           > C8 34 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D53E1BCD90, 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 0x000002D53E1C1850, 16 bytes long.
 Data: <&#160;4 >&#213;           > A0 34 1C 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D53E1C34A0, 992 bytes long.
 Data: <P  >&#213;    &#205; >&#213;   > 50 18 1C 3E D5 02 00 00 90 CD 1B 3E D5 02 00 00 
{90} normal block at 0x000002D53E1BCF10, 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 0x000002D53E1B6DC0, 16 bytes long.
 Data: < &#184; >&#213;           > 10 B8 1B 3E D5 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002D53E1BB810, 40 bytes long.
 Data: <&#192;m >&#213;    &#207; >&#213;   > C0 6D 1B 3E D5 02 00 00 10 CF 1B 3E D5 02 00 00 
{67} normal block at 0x000002D53E1B7090, 16 bytes long.
 Data: < &#234;&#174;&#134;&#247;           > 80 EA AE 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D53E1B7310, 16 bytes long.
 Data: <@&#233;&#174;&#134;&#247;           > 40 E9 AE 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D53E1B64B0, 16 bytes long.
 Data: <&#248;W&#171;&#134;&#247;           > F8 57 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D53E1B7270, 16 bytes long.
 Data: <&#216;W&#171;&#134;&#247;           > D8 57 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D53E1B6FF0, 16 bytes long.
 Data: <P &#171;&#134;&#247;           > 50 04 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D53E1B6D70, 16 bytes long.
 Data: <0 &#171;&#134;&#247;           > 30 04 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D53E1B7220, 16 bytes long.
 Data: <&#224; &#171;&#134;&#247;           > E0 02 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D53E1B6A00, 16 bytes long.
 Data: <  &#171;&#134;&#247;           > 10 04 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D53E1B6D20, 16 bytes long.
 Data: <p &#171;&#134;&#247;           > 70 04 AB 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D53E1B72C0, 16 bytes long.
 Data: < &#192;&#169;&#134;&#247;           > 18 C0 A9 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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