Task 38581397

Name HIF2A_A20_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0243_0
Workunit 31545921
Created 12 Dec 2025, 10:46:59 UTC
Sent 12 Dec 2025, 10:47:34 UTC
Report deadline 17 Dec 2025, 10:47:34 UTC
Received 12 Dec 2025, 17:33:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 5 hours 36 min 1 sec
CPU time 5 hours 36 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.81 MB
Peak swap size 12.80 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:51:27 (12352): wrapper (7.9.26016): starting
04:51:27 (12352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
04:51:29 (12352): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:51:29 (12352): 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 'M:\BOINC\slots\2\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 'M:\BOINC\slots\2\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
10:38:42 (12352): C:/Windows/system32/cmd.exe exited; CPU time 20787.640625
10:38:42 (12352): 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: 388276945 bytes.
Dumping objects ->
{3835538} normal block at 0x000002A7FD355FE0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835527} normal block at 0x000002A7FEFE7A90, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835516} normal block at 0x000002A7FEFE6D70, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835505} normal block at 0x000002A7FEFE6A10, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835494} normal block at 0x000002A7FEFE75B0, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835463} normal block at 0x000002A7FD355E90, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835450} normal block at 0x000002A7FD34E720, 8 bytes long.
 Data: <  +&#253;&#167;   > 00 00 2B FD A7 02 00 00 
{3833967} normal block at 0x000002A7FD34E400, 8 bytes long.
 Data: <&#240;&#215;3&#253;&#167;   > F0 D7 33 FD A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002A7FD3417E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A7FD33EF90, 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 0x000002A7FD356750, 16 bytes long.
 Data: <xv5&#253;&#167;           > 78 76 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A7FD356ED0, 16 bytes long.
 Data: <Pv5&#253;&#167;           > 50 76 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A7FD3500D0, 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 0x000002A7FD356F20, 16 bytes long.
 Data: <(v5&#253;&#167;           > 28 76 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A7FD3570B0, 16 bytes long.
 Data: < v5&#253;&#167;           > 00 76 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A7FD3566B0, 16 bytes long.
 Data: <&#216;u5&#253;&#167;           > D8 75 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A7FD357060, 16 bytes long.
 Data: <&#176;u5&#253;&#167;           > B0 75 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A7FD355AA0, 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 0x000002A7FD356D90, 16 bytes long.
 Data: <8 4&#253;&#167;           > 38 02 34 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A7FD350A30, 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 0x000002A7FD356B60, 16 bytes long.
 Data: <  4&#253;&#167;           > 10 02 34 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A7FD356660, 16 bytes long.
 Data: <&#232; 4&#253;&#167;           > E8 01 34 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A7FD356390, 16 bytes long.
 Data: <&#192; 4&#253;&#167;           > C0 01 34 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A7FD356CF0, 16 bytes long.
 Data: <  4&#253;&#167;           > 98 01 34 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A7FD356480, 16 bytes long.
 Data: <p 4&#253;&#167;           > 70 01 34 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A7FD356CA0, 16 bytes long.
 Data: <H 4&#253;&#167;           > 48 01 34 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A7FD350C70, 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 0x000002A7FD3565C0, 16 bytes long.
 Data: <  4&#253;&#167;           > 20 01 34 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A7FD340120, 320 bytes long.
 Data: <&#192;e5&#253;&#167;   p 5&#253;&#167;   > C0 65 35 FD A7 02 00 00 70 0C 35 FD A7 02 00 00 
{279} normal block at 0x000002A7FD356C50, 16 bytes long.
 Data: < u5&#253;&#167;           > 90 75 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A7FD356D40, 16 bytes long.
 Data: <hu5&#253;&#167;           > 68 75 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A7FD350430, 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 0x000002A7FD356700, 16 bytes long.
 Data: <@u5&#253;&#167;           > 40 75 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A7FD350C10, 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 0x000002A7FD356AC0, 16 bytes long.
 Data: < t5&#253;&#167;           > 88 74 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A7FD356890, 16 bytes long.
 Data: <`t5&#253;&#167;           > 60 74 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A7FD356B10, 16 bytes long.
 Data: <8t5&#253;&#167;           > 38 74 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A7FD356A70, 16 bytes long.
 Data: < t5&#253;&#167;           > 10 74 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A7FD356BB0, 16 bytes long.
 Data: <&#232;s5&#253;&#167;           > E8 73 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A7FD356E80, 16 bytes long.
 Data: <&#192;s5&#253;&#167;           > C0 73 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A7FD356A20, 16 bytes long.
 Data: <PY5&#253;&#167;           > 50 59 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A7FD355950, 40 bytes long.
 Data: < j5&#253;&#167;    ^5&#253;&#167;   > 20 6A 35 FD A7 02 00 00 90 5E 35 FD A7 02 00 00 
{265} normal block at 0x000002A7FD356840, 16 bytes long.
 Data: <&#160;s5&#253;&#167;           > A0 73 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A7FD356570, 16 bytes long.
 Data: <xs5&#253;&#167;           > 78 73 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A7FD350370, 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 0x000002A7FD356DE0, 16 bytes long.
 Data: <Ps5&#253;&#167;           > 50 73 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A7FD357350, 992 bytes long.
 Data: <&#224;m5&#253;&#167;   p 5&#253;&#167;   > E0 6D 35 FD A7 02 00 00 70 03 35 FD A7 02 00 00 
{97} normal block at 0x000002A7FD350850, 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 0x000002A7FD34DFA0, 16 bytes long.
 Data: < _5&#253;&#167;           > 00 5F 35 FD A7 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002A7FD355F00, 40 bytes long.
 Data: <&#160;&#223;4&#253;&#167;   P 5&#253;&#167;   > A0 DF 34 FD A7 02 00 00 50 08 35 FD A7 02 00 00 
{74} normal block at 0x000002A7FD34E540, 16 bytes long.
 Data: < &#234;&#209;&#174;&#246;           > 80 EA D1 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A7FD34E6D0, 16 bytes long.
 Data: <@&#233;&#209;&#174;&#246;           > 40 E9 D1 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A7FD34E950, 16 bytes long.
 Data: <&#248;W&#206;&#174;&#246;           > F8 57 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A7FD34DF00, 16 bytes long.
 Data: <&#216;W&#206;&#174;&#246;           > D8 57 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A7FD34E4A0, 16 bytes long.
 Data: <P &#206;&#174;&#246;           > 50 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A7FD34DEB0, 16 bytes long.
 Data: <0 &#206;&#174;&#246;           > 30 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A7FD34E310, 16 bytes long.
 Data: <&#224; &#206;&#174;&#246;           > E0 02 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A7FD34DFF0, 16 bytes long.
 Data: <  &#206;&#174;&#246;           > 10 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A7FD34E1D0, 16 bytes long.
 Data: <p &#206;&#174;&#246;           > 70 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A7FD34E900, 16 bytes long.
 Data: < &#192;&#204;&#174;&#246;           > 18 C0 CC AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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