Task 38582881

Name HIF2A_A32_A23_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0347_0
Workunit 31547115
Created 13 Dec 2025, 13:53:38 UTC
Sent 13 Dec 2025, 13:53:48 UTC
Report deadline 18 Dec 2025, 13:53:48 UTC
Received 13 Dec 2025, 15:55:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646261
Run time 2 hours 2 min 10 sec
CPU time 2 hours 5 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 39,046.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.21 MB
Peak swap size 12.67 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:54:46 (81912): wrapper (7.9.26016): starting
14:54:46 (81912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23_equil.pdb
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23_mdlambda.pdb
QB_A32_A23_min.pdb
QB_A32_A23_npt.pdb
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
QB_A32_A23_therm.pdb
run.bat
run.sh
14:54:47 (81912): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:54:47 (81912): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:55:39 (81912): C:/Windows/system32/cmd.exe exited; CPU time 7511.765625
16:55:39 (81912): 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: 129621159 bytes.
Dumping objects ->
{3835514} normal block at 0x000001DDFAED5DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001DDF8FC57F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000001DDF8FC5780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x000001DDF8FC5CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001DDF8FC5BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x000001DDFAE2D6D0, 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) : {3835426} normal block at 0x000001DDF8FBEE00, 8 bytes long.
 Data: <  E&#249;&#221;   > 00 00 45 F9 DD 01 00 00 
{3833961} normal block at 0x000001DDF8FBE950, 8 bytes long.
 Data: <`&#155;&#236;&#250;&#221;   > 60 9B EC FA DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DDF8FB2ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DDF8FAFAC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001DDF8FC6290, 16 bytes long.
 Data: <&#248; &#252;&#248;&#221;           > F8 19 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DDF8FC6B50, 16 bytes long.
 Data: <&#208; &#252;&#248;&#221;           > D0 19 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DDF8FC1010, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001DDF8FC6B00, 16 bytes long.
 Data: <&#168; &#252;&#248;&#221;           > A8 19 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DDF8FC6970, 16 bytes long.
 Data: <  &#252;&#248;&#221;           > 80 19 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DDF8FC6E70, 16 bytes long.
 Data: <X &#252;&#248;&#221;           > 58 19 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDF8FC67E0, 16 bytes long.
 Data: <0 &#252;&#248;&#221;           > 30 19 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDF8FC5A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001DDF8FC6240, 16 bytes long.
 Data: <8 &#251;&#248;&#221;           > 38 0F FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDF8FC02F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001DDF8FC6790, 16 bytes long.
 Data: <  &#251;&#248;&#221;           > 10 0F FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDF8FC6D30, 16 bytes long.
 Data: <&#232; &#251;&#248;&#221;           > E8 0E FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDF8FC6AB0, 16 bytes long.
 Data: <&#192; &#251;&#248;&#221;           > C0 0E FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDF8FC6100, 16 bytes long.
 Data: <  &#251;&#248;&#221;           > 98 0E FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDF8FC6510, 16 bytes long.
 Data: <p &#251;&#248;&#221;           > 70 0E FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDF8FC61A0, 16 bytes long.
 Data: <H &#251;&#248;&#221;           > 48 0E FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DDF8FC06B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001DDF8FC6150, 16 bytes long.
 Data: <  &#251;&#248;&#221;           > 20 0E FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDF8FB0E20, 320 bytes long.
 Data: <Pa&#252;&#248;&#221;   &#176; &#252;&#248;&#221;   > 50 61 FC F8 DD 01 00 00 B0 06 FC F8 DD 01 00 00 
{276} normal block at 0x000001DDF8FC61F0, 16 bytes long.
 Data: <  &#252;&#248;&#221;           > 10 19 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDF8FC69C0, 16 bytes long.
 Data: <&#232; &#252;&#248;&#221;           > E8 18 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDF8FC0DD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001DDF8FC64C0, 16 bytes long.
 Data: <&#192; &#252;&#248;&#221;           > C0 18 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDF8FC08F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001DDF8FC65B0, 16 bytes long.
 Data: <  &#252;&#248;&#221;           > 08 18 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDF8FC6740, 16 bytes long.
 Data: <&#224; &#252;&#248;&#221;           > E0 17 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DDF8FC60B0, 16 bytes long.
 Data: <&#184; &#252;&#248;&#221;           > B8 17 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDF8FC6420, 16 bytes long.
 Data: <  &#252;&#248;&#221;           > 90 17 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDF8FC6A10, 16 bytes long.
 Data: <h &#252;&#248;&#221;           > 68 17 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDF8FC68D0, 16 bytes long.
 Data: <@ &#252;&#248;&#221;           > 40 17 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DDF8FC6DD0, 16 bytes long.
 Data: <&#160;]&#252;&#248;&#221;           > A0 5D FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDF8FC5DA0, 40 bytes long.
 Data: <&#208;m&#252;&#248;&#221;   &#208;&#214;&#226;&#250;&#221;   > D0 6D FC F8 DD 01 00 00 D0 D6 E2 FA DD 01 00 00 
{262} normal block at 0x000001DDF8FC6A60, 16 bytes long.
 Data: <  &#252;&#248;&#221;           > 20 17 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDF8FC66F0, 16 bytes long.
 Data: <&#248; &#252;&#248;&#221;           > F8 16 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDF8FC0770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001DDF8FC63D0, 16 bytes long.
 Data: <&#208; &#252;&#248;&#221;           > D0 16 FC F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DDF8FC16D0, 992 bytes long.
 Data: <&#208;c&#252;&#248;&#221;   p &#252;&#248;&#221;   > D0 63 FC F8 DD 01 00 00 70 07 FC F8 DD 01 00 00 
{94} normal block at 0x000001DDF8FC0650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001DDF8FBE400, 16 bytes long.
 Data: < "&#251;&#248;&#221;           > 90 22 FB F8 DD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DDF8FB2290, 40 bytes long.
 Data: < &#228;&#251;&#248;&#221;   P &#252;&#248;&#221;   > 00 E4 FB F8 DD 01 00 00 50 06 FC F8 DD 01 00 00 
{71} normal block at 0x000001DDF8FBE220, 16 bytes long.
 Data: < &#234; %&#247;           > 80 EA 20 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DDF8FBEB80, 16 bytes long.
 Data: <@&#233; %&#247;           > 40 E9 20 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DDF8FBE6D0, 16 bytes long.
 Data: <&#248;W %&#247;           > F8 57 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDF8FBE040, 16 bytes long.
 Data: <&#216;W %&#247;           > D8 57 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDF8FBE450, 16 bytes long.
 Data: <P  %&#247;           > 50 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DDF8FBE360, 16 bytes long.
 Data: <0  %&#247;           > 30 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DDF8FBE900, 16 bytes long.
 Data: <&#224;  %&#247;           > E0 02 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDF8FBE7C0, 16 bytes long.
 Data: <   %&#247;           > 10 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDF8FBEB30, 16 bytes long.
 Data: <p  %&#247;           > 70 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDF8FBEEF0, 16 bytes long.
 Data: < &#192; %&#247;           > 18 C0 1B 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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