Task 38582499

Name HIF2A_A31_A16_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6059_0
Workunit 31546806
Created 13 Dec 2025, 6:12:32 UTC
Sent 13 Dec 2025, 6:12:38 UTC
Report deadline 18 Dec 2025, 6:12:38 UTC
Received 14 Dec 2025, 17:25:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642268
Run time 2 hours 20 min 28 sec
CPU time 2 hours 20 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,394.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 508.41 MB
Peak swap size 12.69 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:06:58 (51372): wrapper (7.9.26016): starting
10:06:58 (51372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
10:06:59 (51372): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:06:59 (51372): 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
12:25:04 (51372): C:/Windows/system32/cmd.exe exited; CPU time 8428.500000
12:25:04 (51372): 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: 223547099 bytes.
Dumping objects ->
{3835195} normal block at 0x000002510F2BEA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002510F2BECF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002510F2BE900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000002510D576DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000002510D576CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000002510F3065C0, 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) : {3835107} normal block at 0x000002510D56DB10, 8 bytes long.
 Data: <  &#166; Q   > 00 00 A6 0D 51 02 00 00 
{3833961} normal block at 0x000002510D56D3E0, 8 bytes long.
 Data: < &#216;U Q   > 90 D8 55 0D 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002510D561D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002510D55E9C0, 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 0x000002510D577970, 16 bytes long.
 Data: < &#135;W Q           > 08 87 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002510D5780A0, 16 bytes long.
 Data: <&#224;&#134;W Q           > E0 86 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002510D5713A0, 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 0x000002510D578000, 16 bytes long.
 Data: <&#184;&#134;W Q           > B8 86 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002510D577FB0, 16 bytes long.
 Data: < &#134;W Q           > 90 86 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002510D577920, 16 bytes long.
 Data: <h&#134;W Q           > 68 86 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002510D5778D0, 16 bytes long.
 Data: <@&#134;W Q           > 40 86 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002510D576F90, 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 0x000002510D578230, 16 bytes long.
 Data: <X V Q           > 58 02 56 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002510D571700, 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 0x000002510D577880, 16 bytes long.
 Data: <0 V Q           > 30 02 56 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002510D577EC0, 16 bytes long.
 Data: <  V Q           > 08 02 56 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002510D577B50, 16 bytes long.
 Data: <&#224; V Q           > E0 01 56 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002510D577830, 16 bytes long.
 Data: <&#184; V Q           > B8 01 56 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002510D577560, 16 bytes long.
 Data: <  V Q           > 90 01 56 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002510D5775B0, 16 bytes long.
 Data: <h V Q           > 68 01 56 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002510D571520, 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 0x000002510D577510, 16 bytes long.
 Data: <@ V Q           > 40 01 56 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002510D560140, 320 bytes long.
 Data: < uW Q     W Q   > 10 75 57 0D 51 02 00 00 20 15 57 0D 51 02 00 00 
{276} normal block at 0x000002510D5774C0, 16 bytes long.
 Data: < &#134;W Q           > 20 86 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002510D577470, 16 bytes long.
 Data: <&#248;&#133;W Q           > F8 85 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002510D5710A0, 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 0x000002510D578320, 16 bytes long.
 Data: <&#208;&#133;W Q           > D0 85 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002510D570D40, 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 0x000002510D578050, 16 bytes long.
 Data: < &#133;W Q           > 18 85 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002510D5780F0, 16 bytes long.
 Data: <&#240;&#132;W Q           > F0 84 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002510D578140, 16 bytes long.
 Data: <&#200;&#132;W Q           > C8 84 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002510D5777E0, 16 bytes long.
 Data: <&#160;&#132;W Q           > A0 84 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002510D577790, 16 bytes long.
 Data: <x&#132;W Q           > 78 84 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002510D577D30, 16 bytes long.
 Data: <P&#132;W Q           > 50 84 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002510D577420, 16 bytes long.
 Data: <&#192;qW Q           > C0 71 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002510D5771C0, 40 bytes long.
 Data: < tW Q   &#192;e0 Q   > 20 74 57 0D 51 02 00 00 C0 65 30 0F 51 02 00 00 
{262} normal block at 0x000002510D578190, 16 bytes long.
 Data: <0&#132;W Q           > 30 84 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002510D577F60, 16 bytes long.
 Data: < &#132;W Q           > 08 84 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002510D570F20, 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 0x000002510D577E70, 16 bytes long.
 Data: <&#224;&#131;W Q           > E0 83 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002510D5783E0, 992 bytes long.
 Data: <p~W Q     W Q   > 70 7E 57 0D 51 02 00 00 20 0F 57 0D 51 02 00 00 
{94} normal block at 0x000002510D5712E0, 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 0x000002510D56D570, 16 bytes long.
 Data: < lW Q           > 10 6C 57 0D 51 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002510D576C10, 40 bytes long.
 Data: <p&#213;V Q   &#224; W Q   > 70 D5 56 0D 51 02 00 00 E0 12 57 0D 51 02 00 00 
{71} normal block at 0x000002510D56D930, 16 bytes long.
 Data: < &#234;k&#150;&#246;           > 80 EA 6B 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002510D56D8E0, 16 bytes long.
 Data: <@&#233;k&#150;&#246;           > 40 E9 6B 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002510D56D110, 16 bytes long.
 Data: <&#248;Wh&#150;&#246;           > F8 57 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002510D56D890, 16 bytes long.
 Data: <&#216;Wh&#150;&#246;           > D8 57 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002510D56DA70, 16 bytes long.
 Data: <P h&#150;&#246;           > 50 04 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002510D56D660, 16 bytes long.
 Data: <0 h&#150;&#246;           > 30 04 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002510D56D430, 16 bytes long.
 Data: <&#224; h&#150;&#246;           > E0 02 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002510D56D200, 16 bytes long.
 Data: <  h&#150;&#246;           > 10 04 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002510D56DDE0, 16 bytes long.
 Data: <p h&#150;&#246;           > 70 04 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002510D56D020, 16 bytes long.
 Data: < &#192;f&#150;&#246;           > 18 C0 66 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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