Task 38617361

Name HIF2A_2_A28_A11_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND3431_0
Workunit 31569040
Created 18 Apr 2026, 3:45:06 UTC
Sent 18 Apr 2026, 3:45:07 UTC
Report deadline 23 Apr 2026, 3:45:07 UTC
Received 18 Apr 2026, 13:50:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 1 hours 51 min 12 sec
CPU time 1 hours 51 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.73 MB
Peak swap size 6.59 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:00:10 (33284): wrapper (7.9.26016): starting
14:00:10 (33284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
14:00:11 (33284): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:00:11 (33284): 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
15:49:36 (33284): C:/Windows/system32/cmd.exe exited; CPU time 6672.250000
15:49:36 (33284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 112958695 bytes.
Dumping objects ->
{3835275} normal block at 0x000001C69CD1A730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001C69CD1A420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001C69CCF5310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001C69CCF52A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001C69CCF5150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001C69E9C63D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001C69E9DED40, 102 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) : {3835186} normal block at 0x000001C69CCED970, 8 bytes long.
 Data: <    &#198;   > 00 00 19 9D C6 01 00 00 
{3834568} normal block at 0x000001C69E9DEBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001C69CCED830, 8 bytes long.
 Data: < &#217;&#205;&#156;&#198;   > 10 D9 CD 9C C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C69CCE0F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C69CCE2420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001C69CCF5EF0, 16 bytes long.
 Data: < n&#207;&#156;&#198;           > 18 6E CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C69CCF6170, 16 bytes long.
 Data: <&#240;m&#207;&#156;&#198;           > F0 6D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C69CCF1A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001C69CCF6620, 16 bytes long.
 Data: <&#200;m&#207;&#156;&#198;           > C8 6D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C69CCF6710, 16 bytes long.
 Data: <&#160;m&#207;&#156;&#198;           > A0 6D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C69CCF64E0, 16 bytes long.
 Data: <xm&#207;&#156;&#198;           > 78 6D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C69CCF5EA0, 16 bytes long.
 Data: <Pm&#207;&#156;&#198;           > 50 6D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C69CCF5380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001C69CCF69E0, 16 bytes long.
 Data: <  &#207;&#156;&#198;           > 88 0E CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C69CCF1970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001C69CCF6940, 16 bytes long.
 Data: <` &#207;&#156;&#198;           > 60 0E CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C69CCF5FE0, 16 bytes long.
 Data: <8 &#207;&#156;&#198;           > 38 0E CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C69CCF5E00, 16 bytes long.
 Data: <  &#207;&#156;&#198;           > 10 0E CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C69CCF60D0, 16 bytes long.
 Data: <&#232; &#207;&#156;&#198;           > E8 0D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C69CCF5B30, 16 bytes long.
 Data: <&#192; &#207;&#156;&#198;           > C0 0D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C69CCF6210, 16 bytes long.
 Data: <  &#207;&#156;&#198;           > 98 0D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C69CCF1D30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001C69CCF63F0, 16 bytes long.
 Data: <p &#207;&#156;&#198;           > 70 0D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C69CCF0D70, 320 bytes long.
 Data: <&#240;c&#207;&#156;&#198;   0 &#207;&#156;&#198;   > F0 63 CF 9C C6 01 00 00 30 1D CF 9C C6 01 00 00 
{275} normal block at 0x000001C69CCF5F90, 16 bytes long.
 Data: <0m&#207;&#156;&#198;           > 30 6D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C69CCF5D60, 16 bytes long.
 Data: < m&#207;&#156;&#198;           > 08 6D CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C69CCF1430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001C69CCF65D0, 16 bytes long.
 Data: <&#224;l&#207;&#156;&#198;           > E0 6C CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C69CCF1250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001C69CCF6990, 16 bytes long.
 Data: <(l&#207;&#156;&#198;           > 28 6C CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C69CCF61C0, 16 bytes long.
 Data: < l&#207;&#156;&#198;           > 00 6C CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C69CCF6080, 16 bytes long.
 Data: <&#216;k&#207;&#156;&#198;           > D8 6B CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C69CCF6490, 16 bytes long.
 Data: <&#176;k&#207;&#156;&#198;           > B0 6B CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C69CCF6120, 16 bytes long.
 Data: < k&#207;&#156;&#198;           > 88 6B CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C69CCF5E50, 16 bytes long.
 Data: <`k&#207;&#156;&#198;           > 60 6B CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C69CCF68F0, 16 bytes long.
 Data: <&#240;S&#207;&#156;&#198;           > F0 53 CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C69CCF53F0, 40 bytes long.
 Data: <&#240;h&#207;&#156;&#198;   &#208;c&#156;&#158;&#198;   > F0 68 CF 9C C6 01 00 00 D0 63 9C 9E C6 01 00 00 
{261} normal block at 0x000001C69CCF5C20, 16 bytes long.
 Data: <@k&#207;&#156;&#198;           > 40 6B CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C69CCF6670, 16 bytes long.
 Data: < k&#207;&#156;&#198;           > 18 6B CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C69CCF1550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001C69CCF6440, 16 bytes long.
 Data: <&#240;j&#207;&#156;&#198;           > F0 6A CF 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C69CCF6AF0, 992 bytes long.
 Data: <@d&#207;&#156;&#198;   P &#207;&#156;&#198;   > 40 64 CF 9C C6 01 00 00 50 15 CF 9C C6 01 00 00 
{93} normal block at 0x000001C69CCF1E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001C69CCEDFB0, 16 bytes long.
 Data: < &#200;&#205;&#156;&#198;           > 80 C8 CD 9C C6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C69CCDC880, 40 bytes long.
 Data: <&#176;&#223;&#206;&#156;&#198;   P &#207;&#156;&#198;   > B0 DF CE 9C C6 01 00 00 50 1E CF 9C C6 01 00 00 
{70} normal block at 0x000001C69CCEDF60, 16 bytes long.
 Data: < &#234;H+&#247;           > 80 EA 48 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C69CCEDA10, 16 bytes long.
 Data: <@&#233;H+&#247;           > 40 E9 48 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C69CCEDBF0, 16 bytes long.
 Data: <&#248;WE+&#247;           > F8 57 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C69CCED8D0, 16 bytes long.
 Data: <&#216;WE+&#247;           > D8 57 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C69CCEDD30, 16 bytes long.
 Data: <P E+&#247;           > 50 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C69CCED470, 16 bytes long.
 Data: <0 E+&#247;           > 30 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C69CCEDE20, 16 bytes long.
 Data: <&#224; E+&#247;           > E0 02 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C69CCED6F0, 16 bytes long.
 Data: <  E+&#247;           > 10 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C69CCED740, 16 bytes long.
 Data: <p E+&#247;           > 70 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C69CCEDAB0, 16 bytes long.
 Data: < &#192;C+&#247;           > 18 C0 43 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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