Task 38583403

Name HIF2A_A16_A27_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8043_0
Workunit 31547539
Created 14 Dec 2025, 3:53:51 UTC
Sent 14 Dec 2025, 3:53:53 UTC
Report deadline 19 Dec 2025, 3:53:53 UTC
Received 14 Dec 2025, 7:22:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 2 hours 41 min 12 sec
CPU time 2 hours 41 min 12 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 494.58 MB
Peak swap size 12.80 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:57:23 (16776): wrapper (7.9.26016): starting
21:57:23 (16776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A27_0.pdb
QB_A16_A27_0.xml
QB_A16_A27_equil.pdb
QB_A16_A27.inpcrd
QB_A16_A27_input.yaml
QB_A16_A27_mdlambda.pdb
QB_A16_A27_min.pdb
QB_A16_A27_npt.pdb
QB_A16_A27.pdb
QB_A16_A27.prmtop
QB_A16_A27_sys.xml
QB_A16_A27_therm.pdb
run.bat
run.sh
21:57:24 (16776): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:57:24 (16776): 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\30\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\30\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
00:45:14 (16776): C:/Windows/system32/cmd.exe exited; CPU time 9849.312500
00:45:14 (16776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 169299633 bytes.
Dumping objects ->
{3835578} normal block at 0x000001AA471D4A80, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835567} normal block at 0x000001AA48FF7EB0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835556} normal block at 0x000001AA48FF8150, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835545} normal block at 0x000001AA48FF80F0, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835534} normal block at 0x000001AA48FF8090, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835503} normal block at 0x000001AA471D5180, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835492} normal block at 0x000001AA4723A7A0, 140 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) : {3835489} normal block at 0x000001AA471CDE60, 8 bytes long.
 Data: <  &#133;G&#170;   > 00 00 85 47 AA 01 00 00 
{3834711} normal block at 0x000001AA4723A940, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001AA471CD640, 8 bytes long.
 Data: <&#240;&#215; G&#170;   > F0 D7 1B 47 AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001AA471C0D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001AA471C2270, 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 0x000001AA471D5DC0, 16 bytes long.
 Data: <&#168;k G&#170;           > A8 6B 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AA471D62C0, 16 bytes long.
 Data: < k G&#170;           > 80 6B 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AA471D0290, 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 0x000001AA471D5B40, 16 bytes long.
 Data: <Xk G&#170;           > 58 6B 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AA471D5FA0, 16 bytes long.
 Data: <0k G&#170;           > 30 6B 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AA471D5960, 16 bytes long.
 Data: < k G&#170;           > 08 6B 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AA471D5D70, 16 bytes long.
 Data: <&#224;j G&#170;           > E0 6A 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AA471D4BD0, 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 0x000001AA471D6130, 16 bytes long.
 Data: <(  G&#170;           > 28 08 1C 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AA471D02F0, 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 0x000001AA471D6220, 16 bytes long.
 Data: <   G&#170;           > 00 08 1C 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA471D6090, 16 bytes long.
 Data: <&#216;  G&#170;           > D8 07 1C 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA471D6810, 16 bytes long.
 Data: <&#176;  G&#170;           > B0 07 1C 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AA471D5910, 16 bytes long.
 Data: <   G&#170;           > 88 07 1C 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AA471D6270, 16 bytes long.
 Data: <`  G&#170;           > 60 07 1C 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA471D5F00, 16 bytes long.
 Data: <8  G&#170;           > 38 07 1C 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AA471CFAB0, 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 0x000001AA471D5D20, 16 bytes long.
 Data: <   G&#170;           > 10 07 1C 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA471C0710, 320 bytes long.
 Data: < ] G&#170;   &#176;&#250; G&#170;   > 20 5D 1D 47 AA 01 00 00 B0 FA 1C 47 AA 01 00 00 
{279} normal block at 0x000001AA471D5CD0, 16 bytes long.
 Data: <&#192;j G&#170;           > C0 6A 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA471D6400, 16 bytes long.
 Data: < j G&#170;           > 98 6A 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA471CFC90, 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 0x000001AA471D63B0, 16 bytes long.
 Data: <pj G&#170;           > 70 6A 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA471CF630, 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 0x000001AA471D6540, 16 bytes long.
 Data: <&#184;i G&#170;           > B8 69 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA471D5AF0, 16 bytes long.
 Data: < i G&#170;           > 90 69 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AA471D5AA0, 16 bytes long.
 Data: <hi G&#170;           > 68 69 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA471D60E0, 16 bytes long.
 Data: <@i G&#170;           > 40 69 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AA471D61D0, 16 bytes long.
 Data: < i G&#170;           > 18 69 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA471D65E0, 16 bytes long.
 Data: <&#240;h G&#170;           > F0 68 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA471D6310, 16 bytes long.
 Data: <`K G&#170;           > 60 4B 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA471D4B60, 40 bytes long.
 Data: < c G&#170;    Q G&#170;   > 10 63 1D 47 AA 01 00 00 80 51 1D 47 AA 01 00 00 
{265} normal block at 0x000001AA471D6770, 16 bytes long.
 Data: <&#208;h G&#170;           > D0 68 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA471D5E10, 16 bytes long.
 Data: <&#168;h G&#170;           > A8 68 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA471D0170, 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 0x000001AA471D6360, 16 bytes long.
 Data: < h G&#170;           > 80 68 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AA471D6880, 992 bytes long.
 Data: <`c G&#170;   p  G&#170;   > 60 63 1D 47 AA 01 00 00 70 01 1D 47 AA 01 00 00 
{97} normal block at 0x000001AA471D00B0, 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 0x000001AA471CD730, 16 bytes long.
 Data: <@L G&#170;           > 40 4C 1D 47 AA 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001AA471D4C40, 40 bytes long.
 Data: <0&#215; G&#170;   &#176;  G&#170;   > 30 D7 1C 47 AA 01 00 00 B0 00 1D 47 AA 01 00 00 
{74} normal block at 0x000001AA471CDC30, 16 bytes long.
 Data: < &#234;(&#199;&#247;           > 80 EA 28 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001AA471CDD20, 16 bytes long.
 Data: <@&#233;(&#199;&#247;           > 40 E9 28 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001AA471CD5F0, 16 bytes long.
 Data: <&#248;W%&#199;&#247;           > F8 57 25 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AA471CDA00, 16 bytes long.
 Data: <&#216;W%&#199;&#247;           > D8 57 25 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AA471CD4B0, 16 bytes long.
 Data: <P %&#199;&#247;           > 50 04 25 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AA471CD2D0, 16 bytes long.
 Data: <0 %&#199;&#247;           > 30 04 25 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AA471CD7D0, 16 bytes long.
 Data: <&#224; %&#199;&#247;           > E0 02 25 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AA471CDD70, 16 bytes long.
 Data: <  %&#199;&#247;           > 10 04 25 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA471CDA50, 16 bytes long.
 Data: <p %&#199;&#247;           > 70 04 25 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA471CDF00, 16 bytes long.
 Data: < &#192;#&#199;&#247;           > 18 C0 23 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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