Task 38581493

Name HIF2A_A32_A06_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND8936_0
Workunit 31546014
Created 12 Dec 2025, 10:50:05 UTC
Sent 12 Dec 2025, 10:50:14 UTC
Report deadline 17 Dec 2025, 10:50:14 UTC
Received 12 Dec 2025, 18:58:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625876
Run time 4 hours 7 min 21 sec
CPU time 4 hours 7 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.27 MB
Peak swap size 6.41 GB
Peak disk usage 3.99 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:55:10 (30252): wrapper (7.9.26016): starting
15:55:10 (30252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
15:55:12 (30252): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:55:12 (30252): 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
19:58:10 (30252): C:/Windows/system32/cmd.exe exited; CPU time 14841.203125
19:58:10 (30252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 bytes in 8 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: 280107291 bytes.
Dumping objects ->
{3835524} normal block at 0x000002A2BD9EAE40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002A2BD9EA270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002A2BD9EABA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x000002A2BD9EAC10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002A2BD9EAF20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x000002A2BF74AD30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000002A2BD9BBCF0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835435} normal block at 0x000002A2BD9BE360, 8 bytes long.
 Data: <  &#231;&#189;&#162;   > 00 00 E7 BD A2 02 00 00 
{3834712} normal block at 0x000002A2BD9BD230, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x000002A2BD9BEDB0, 8 bytes long.
 Data: <P&#227;&#154;&#189;&#162;   > 50 E3 9A BD A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002A2BD9B1D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002A2BD9B3250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000002A2BD9C7710, 16 bytes long.
 Data: <X &#156;&#189;&#162;           > 58 7F 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002A2BD9C7580, 16 bytes long.
 Data: <0 &#156;&#189;&#162;           > 30 7F 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002A2BD9C0990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000002A2BD9C7530, 16 bytes long.
 Data: <  &#156;&#189;&#162;           > 08 7F 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A2BD9C6C70, 16 bytes long.
 Data: <&#224;~&#156;&#189;&#162;           > E0 7E 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A2BD9C7760, 16 bytes long.
 Data: <&#184;~&#156;&#189;&#162;           > B8 7E 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A2BD9C6F40, 16 bytes long.
 Data: < ~&#156;&#189;&#162;           > 90 7E 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A2BD9C3460, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000002A2BD9C7620, 16 bytes long.
 Data: <&#168;&#254;&#154;&#189;&#162;           > A8 FE 9A BD A2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A2BD9C0F90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000002A2BD9C76C0, 16 bytes long.
 Data: < &#254;&#154;&#189;&#162;           > 80 FE 9A BD A2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A2BD9C7BC0, 16 bytes long.
 Data: <X&#254;&#154;&#189;&#162;           > 58 FE 9A BD A2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A2BD9C74E0, 16 bytes long.
 Data: <0&#254;&#154;&#189;&#162;           > 30 FE 9A BD A2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A2BD9C7490, 16 bytes long.
 Data: < &#254;&#154;&#189;&#162;           > 08 FE 9A BD A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2BD9C6E00, 16 bytes long.
 Data: <&#224;&#253;&#154;&#189;&#162;           > E0 FD 9A BD A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A2BD9C6CC0, 16 bytes long.
 Data: <&#184;&#253;&#154;&#189;&#162;           > B8 FD 9A BD A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A2BD9C0B70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000002A2BD9C7260, 16 bytes long.
 Data: < &#253;&#154;&#189;&#162;           > 90 FD 9A BD A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2BD9AFD90, 320 bytes long.
 Data: <`r&#156;&#189;&#162;   p &#156;&#189;&#162;   > 60 72 9C BD A2 02 00 00 70 0B 9C BD A2 02 00 00 
{283} normal block at 0x000002A2BD9C7210, 16 bytes long.
 Data: <p~&#156;&#189;&#162;           > 70 7E 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2BD9C72B0, 16 bytes long.
 Data: <H~&#156;&#189;&#162;           > 48 7E 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A2BD9C0F30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000002A2BD9C7A80, 16 bytes long.
 Data: < ~&#156;&#189;&#162;           > 20 7E 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A2BD9C0C30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000002A2BD9C6D60, 16 bytes long.
 Data: <h}&#156;&#189;&#162;           > 68 7D 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A2BD9C7440, 16 bytes long.
 Data: <@}&#156;&#189;&#162;           > 40 7D 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2BD9C79E0, 16 bytes long.
 Data: < }&#156;&#189;&#162;           > 18 7D 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2BD9C7300, 16 bytes long.
 Data: <&#240;|&#156;&#189;&#162;           > F0 7C 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A2BD9C71C0, 16 bytes long.
 Data: <&#200;|&#156;&#189;&#162;           > C8 7C 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2BD9C7800, 16 bytes long.
 Data: <&#160;|&#156;&#189;&#162;           > A0 7C 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2BD9C7940, 16 bytes long.
 Data: <&#192;1&#156;&#189;&#162;           > C0 31 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2BD9C31C0, 40 bytes long.
 Data: <@y&#156;&#189;&#162;   0&#173;t&#191;&#162;   > 40 79 9C BD A2 02 00 00 30 AD 74 BF A2 02 00 00 
{269} normal block at 0x000002A2BD9C7670, 16 bytes long.
 Data: < |&#156;&#189;&#162;           > 80 7C 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2BD9C73F0, 16 bytes long.
 Data: <X|&#156;&#189;&#162;           > 58 7C 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A2BD9C05D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000002A2BD9C75D0, 16 bytes long.
 Data: <0|&#156;&#189;&#162;           > 30 7C 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2BD9C7C30, 992 bytes long.
 Data: <&#208;u&#156;&#189;&#162;   &#208; &#156;&#189;&#162;   > D0 75 9C BD A2 02 00 00 D0 05 9C BD A2 02 00 00 
{101} normal block at 0x000002A2BD9C0BD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000002A2BD9BE950, 16 bytes long.
 Data: <&#224;0&#156;&#189;&#162;           > E0 30 9C BD A2 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002A2BD9C30E0, 40 bytes long.
 Data: <P&#233;&#155;&#189;&#162;   &#208; &#156;&#189;&#162;   > 50 E9 9B BD A2 02 00 00 D0 0B 9C BD A2 02 00 00 
{78} normal block at 0x000002A2BD9BED60, 16 bytes long.
 Data: < &#234;-$&#246;           > 80 EA 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002A2BD9BEBD0, 16 bytes long.
 Data: <@&#233;-$&#246;           > 40 E9 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002A2BD9BE270, 16 bytes long.
 Data: <&#248;W*$&#246;           > F8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002A2BD9BF0D0, 16 bytes long.
 Data: <&#216;W*$&#246;           > D8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002A2BD9BE220, 16 bytes long.
 Data: <P *$&#246;           > 50 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A2BD9BEC70, 16 bytes long.
 Data: <0 *$&#246;           > 30 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A2BD9BEFE0, 16 bytes long.
 Data: <&#224; *$&#246;           > E0 02 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A2BD9BE770, 16 bytes long.
 Data: <  *$&#246;           > 10 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A2BD9BEF90, 16 bytes long.
 Data: <p *$&#246;           > 70 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A2BD9BF080, 16 bytes long.
 Data: < &#192;($&#246;           > 18 C0 28 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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