Task 38583609

Name HIF2A_A36_A09_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND9264_0
Workunit 31547698
Created 14 Dec 2025, 10:05:15 UTC
Sent 14 Dec 2025, 10:05:21 UTC
Report deadline 19 Dec 2025, 10:05:21 UTC
Received 14 Dec 2025, 13:26:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549691
Run time 3 hours 18 min 3 sec
CPU time 3 hours 5 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,144.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.21 MB
Peak swap size 6.44 GB
Peak disk usage 3.29 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:06:42 (22424): wrapper (7.9.26016): starting
05:06:42 (22424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A09_0.pdb
QB_A36_A09_0.xml
QB_A36_A09_equil.pdb
QB_A36_A09.inpcrd
QB_A36_A09_input.yaml
QB_A36_A09_mdlambda.pdb
QB_A36_A09_min.pdb
QB_A36_A09_npt.pdb
QB_A36_A09.pdb
QB_A36_A09.prmtop
QB_A36_A09_sys.xml
QB_A36_A09_therm.pdb
run.bat
run.sh
05:06:43 (22424): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:06:43 (22424): 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
08:25:15 (22424): C:/Windows/system32/cmd.exe exited; CPU time 11104.515625
08:25:15 (22424): 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: 215112063 bytes.
Dumping objects ->
{3835407} normal block at 0x000002AC4ACA0AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835396} normal block at 0x000002AC4ACA0CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835385} normal block at 0x000002AC4ACA0C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835374} normal block at 0x000002AC4ACA0A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x000002AC4ACA16B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835332} normal block at 0x000002AC4AD95760, 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) : {3835319} normal block at 0x000002AC491A8360, 8 bytes long.
 Data: <   I&#172;   > 00 00 17 49 AC 02 00 00 
{3833957} normal block at 0x000002AC491A8450, 8 bytes long.
 Data: <&#224;4&#223;J&#172;   > E0 34 DF 4A AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002AC491B1D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AC4919B120, 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 0x000002AC491B2EB0, 16 bytes long.
 Data: <&#184;P I&#172;           > B8 50 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AC491B3C20, 16 bytes long.
 Data: < P I&#172;           > 90 50 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AC491AF890, 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 0x000002AC491B3BD0, 16 bytes long.
 Data: <hP I&#172;           > 68 50 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AC491B3B80, 16 bytes long.
 Data: <@P I&#172;           > 40 50 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AC491B3B30, 16 bytes long.
 Data: < P I&#172;           > 18 50 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AC491B3400, 16 bytes long.
 Data: <&#240;O I&#172;           > F0 4F 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AC491AEB00, 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 0x000002AC491B3810, 16 bytes long.
 Data: < ` I&#172;           > 98 60 19 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AC491AF4D0, 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 0x000002AC491B2FA0, 16 bytes long.
 Data: <p` I&#172;           > 70 60 19 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AC491B37C0, 16 bytes long.
 Data: <H` I&#172;           > 48 60 19 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AC491B2E60, 16 bytes long.
 Data: < ` I&#172;           > 20 60 19 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AC491B3A40, 16 bytes long.
 Data: <&#248;_ I&#172;           > F8 5F 19 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AC491B2F50, 16 bytes long.
 Data: <&#208;_ I&#172;           > D0 5F 19 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AC491B39F0, 16 bytes long.
 Data: <&#168;_ I&#172;           > A8 5F 19 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AC491AFA10, 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 0x000002AC491B2F00, 16 bytes long.
 Data: < _ I&#172;           > 80 5F 19 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AC49195F80, 320 bytes long.
 Data: < / I&#172;    &#250; I&#172;   > 00 2F 1B 49 AC 02 00 00 10 FA 1A 49 AC 02 00 00 
{274} normal block at 0x000002AC491B3630, 16 bytes long.
 Data: <&#208;O I&#172;           > D0 4F 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AC491B3540, 16 bytes long.
 Data: <&#168;O I&#172;           > A8 4F 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AC491AEF90, 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 0x000002AC491B3770, 16 bytes long.
 Data: < O I&#172;           > 80 4F 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AC491AF1D0, 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 0x000002AC491B3450, 16 bytes long.
 Data: <&#200;N I&#172;           > C8 4E 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AC491B34F0, 16 bytes long.
 Data: <&#160;N I&#172;           > A0 4E 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AC491B2DC0, 16 bytes long.
 Data: <xN I&#172;           > 78 4E 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AC491B39A0, 16 bytes long.
 Data: <PN I&#172;           > 50 4E 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AC491B3D10, 16 bytes long.
 Data: <(N I&#172;           > 28 4E 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AC491B35E0, 16 bytes long.
 Data: < N I&#172;           > 00 4E 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AC491B38B0, 16 bytes long.
 Data: <p&#235; I&#172;           > 70 EB 1A 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AC491AEB70, 40 bytes long.
 Data: <&#176;8 I&#172;   `W&#217;J&#172;   > B0 38 1B 49 AC 02 00 00 60 57 D9 4A AC 02 00 00 
{260} normal block at 0x000002AC491B3360, 16 bytes long.
 Data: <&#224;M I&#172;           > E0 4D 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AC491B3A90, 16 bytes long.
 Data: <&#184;M I&#172;           > B8 4D 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AC491AECF0, 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 0x000002AC491B3590, 16 bytes long.
 Data: < M I&#172;           > 90 4D 1B 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AC491B4D90, 992 bytes long.
 Data: < 5 I&#172;   &#240;&#236; I&#172;   > 90 35 1B 49 AC 02 00 00 F0 EC 1A 49 AC 02 00 00 
{92} normal block at 0x000002AC491AF6B0, 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 0x000002AC491A81D0, 16 bytes long.
 Data: <@&#233; I&#172;           > 40 E9 1A 49 AC 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002AC491AE940, 40 bytes long.
 Data: <&#208;  I&#172;   &#176;&#246; I&#172;   > D0 81 1A 49 AC 02 00 00 B0 F6 1A 49 AC 02 00 00 
{69} normal block at 0x000002AC491A8180, 16 bytes long.
 Data: < &#234;&#221;&#154;&#247;           > 80 EA DD 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AC491A7960, 16 bytes long.
 Data: <@&#233;&#221;&#154;&#247;           > 40 E9 DD 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AC491A7D70, 16 bytes long.
 Data: <&#248;W&#218;&#154;&#247;           > F8 57 DA 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AC491A8810, 16 bytes long.
 Data: <&#216;W&#218;&#154;&#247;           > D8 57 DA 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AC491A8130, 16 bytes long.
 Data: <P &#218;&#154;&#247;           > 50 04 DA 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AC491A7910, 16 bytes long.
 Data: <0 &#218;&#154;&#247;           > 30 04 DA 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AC491A8310, 16 bytes long.
 Data: <&#224; &#218;&#154;&#247;           > E0 02 DA 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AC491A80E0, 16 bytes long.
 Data: <  &#218;&#154;&#247;           > 10 04 DA 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AC491A7B40, 16 bytes long.
 Data: <p &#218;&#154;&#247;           > 70 04 DA 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AC491A8270, 16 bytes long.
 Data: < &#192;&#216;&#154;&#247;           > 18 C0 D8 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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