Task 38582956

Name HIF2A_A41_A01_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5451_0
Workunit 31547178
Created 13 Dec 2025, 15:48:52 UTC
Sent 13 Dec 2025, 15:48:59 UTC
Report deadline 18 Dec 2025, 15:48:59 UTC
Received 14 Dec 2025, 14:50:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 8 hours 2 min 10 sec
CPU time 7 hours 7 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,190.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 429.83 MB
Peak swap size 4.91 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:50:14 (17288): wrapper (7.9.26016): starting
22:50:15 (17288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A01_0.pdb
QB_A41_A01_0.xml
QB_A41_A01_equil.pdb
QB_A41_A01.inpcrd
QB_A41_A01_input.yaml
QB_A41_A01_mdlambda.pdb
QB_A41_A01_min.pdb
QB_A41_A01_npt.pdb
QB_A41_A01.pdb
QB_A41_A01.prmtop
QB_A41_A01_sys.xml
QB_A41_A01_therm.pdb
run.bat
run.sh
22:50:17 (17288): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:50:17 (17288): 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\12\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\12\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
06:48:57 (17288): C:/Windows/system32/cmd.exe exited; CPU time 25655.796875
06:48:57 (17288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 445973443 bytes.
Dumping objects ->
{3835228} normal block at 0x000001CCD720DA70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001CCD56E4F30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001CCD56E5390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001CCD56E4DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001CCD56E5320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001CCD7254730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001CCD574A990, 141 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) : {3835139} normal block at 0x000001CCD56DD890, 8 bytes long.
 Data: <  &#250;&#214;&#204;   > 00 00 FA D6 CC 01 00 00 
{3834539} normal block at 0x000001CCD574A580, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001CCD56DDCF0, 8 bytes long.
 Data: <&#208;&#215;l&#213;&#204;   > D0 D7 6C D5 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CCD56D1340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CCD56D2490, 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 0x000001CCD56E6810, 16 bytes long.
 Data: <&#248;kn&#213;&#204;           > F8 6B 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CCD56E5F00, 16 bytes long.
 Data: <&#208;kn&#213;&#204;           > D0 6B 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CCD56E1740, 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 0x000001CCD56E5E60, 16 bytes long.
 Data: <&#168;kn&#213;&#204;           > A8 6B 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CCD56E5E10, 16 bytes long.
 Data: < kn&#213;&#204;           > 80 6B 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CCD56E5B90, 16 bytes long.
 Data: <Xkn&#213;&#204;           > 58 6B 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CCD56E61D0, 16 bytes long.
 Data: <0kn&#213;&#204;           > 30 6B 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CCD56E5400, 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 0x000001CCD56E6860, 16 bytes long.
 Data: <(&#243;l&#213;&#204;           > 28 F3 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CCD56E1A40, 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 0x000001CCD56E6130, 16 bytes long.
 Data: < &#243;l&#213;&#204;           > 00 F3 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CCD56E5C80, 16 bytes long.
 Data: <&#216;&#242;l&#213;&#204;           > D8 F2 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CCD56E5AF0, 16 bytes long.
 Data: <&#176;&#242;l&#213;&#204;           > B0 F2 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCD56E6400, 16 bytes long.
 Data: < &#242;l&#213;&#204;           > 88 F2 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CCD56E6270, 16 bytes long.
 Data: <`&#242;l&#213;&#204;           > 60 F2 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CCD56E5EB0, 16 bytes long.
 Data: <8&#242;l&#213;&#204;           > 38 F2 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CCD56E16E0, 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 0x000001CCD56E5A50, 16 bytes long.
 Data: < &#242;l&#213;&#204;           > 10 F2 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CCD56CF210, 320 bytes long.
 Data: <PZn&#213;&#204;   &#224; n&#213;&#204;   > 50 5A 6E D5 CC 01 00 00 E0 16 6E D5 CC 01 00 00 
{274} normal block at 0x000001CCD56E5C30, 16 bytes long.
 Data: < kn&#213;&#204;           > 10 6B 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CCD56E66D0, 16 bytes long.
 Data: <&#232;jn&#213;&#204;           > E8 6A 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CCD56E1500, 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 0x000001CCD56E6220, 16 bytes long.
 Data: <&#192;jn&#213;&#204;           > C0 6A 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CCD56E19E0, 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 0x000001CCD56E5DC0, 16 bytes long.
 Data: < jn&#213;&#204;           > 08 6A 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CCD56E6590, 16 bytes long.
 Data: <&#224;in&#213;&#204;           > E0 69 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCD56E5D70, 16 bytes long.
 Data: <&#184;in&#213;&#204;           > B8 69 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CCD56E64F0, 16 bytes long.
 Data: < in&#213;&#204;           > 90 69 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CCD56E60E0, 16 bytes long.
 Data: <hin&#213;&#204;           > 68 69 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CCD56E62C0, 16 bytes long.
 Data: <@in&#213;&#204;           > 40 69 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CCD56E5D20, 16 bytes long.
 Data: <@Rn&#213;&#204;           > 40 52 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CCD56E5240, 40 bytes long.
 Data: < ]n&#213;&#204;   0G%&#215;&#204;   > 20 5D 6E D5 CC 01 00 00 30 47 25 D7 CC 01 00 00 
{260} normal block at 0x000001CCD56E5FF0, 16 bytes long.
 Data: < in&#213;&#204;           > 20 69 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CCD56E5BE0, 16 bytes long.
 Data: <&#248;hn&#213;&#204;           > F8 68 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CCD56E1920, 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 0x000001CCD56E64A0, 16 bytes long.
 Data: <&#208;hn&#213;&#204;           > D0 68 6E D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CCD56E68D0, 992 bytes long.
 Data: <&#160;dn&#213;&#204;     n&#213;&#204;   > A0 64 6E D5 CC 01 00 00 20 19 6E D5 CC 01 00 00 
{92} normal block at 0x000001CCD56E1620, 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 0x000001CCD56DD700, 16 bytes long.
 Data: <&#192;&#229;l&#213;&#204;           > C0 E5 6C D5 CC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CCD56CE5C0, 40 bytes long.
 Data: < &#215;m&#213;&#204;     n&#213;&#204;   > 00 D7 6D D5 CC 01 00 00 20 16 6E D5 CC 01 00 00 
{69} normal block at 0x000001CCD56DD5C0, 16 bytes long.
 Data: < &#234; &#187;&#247;           > 80 EA 81 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CCD56DDDE0, 16 bytes long.
 Data: <@&#233; &#187;&#247;           > 40 E9 81 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CCD56DDB60, 16 bytes long.
 Data: <&#248;W~&#187;&#247;           > F8 57 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CCD56DD9D0, 16 bytes long.
 Data: <&#216;W~&#187;&#247;           > D8 57 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CCD56DD3E0, 16 bytes long.
 Data: <P ~&#187;&#247;           > 50 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CCD56DDC00, 16 bytes long.
 Data: <0 ~&#187;&#247;           > 30 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CCD56DD570, 16 bytes long.
 Data: <&#224; ~&#187;&#247;           > E0 02 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CCD56DDED0, 16 bytes long.
 Data: <  ~&#187;&#247;           > 10 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CCD56DD4D0, 16 bytes long.
 Data: <p ~&#187;&#247;           > 70 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CCD56DD250, 16 bytes long.
 Data: < &#192;|&#187;&#247;           > 18 C0 7C BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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