Task 38582997

Name HIF2A_A21_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND1855_0
Workunit 31547210
Created 13 Dec 2025, 16:49:55 UTC
Sent 13 Dec 2025, 16:50:01 UTC
Report deadline 18 Dec 2025, 16:50:01 UTC
Received 13 Dec 2025, 19:52:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523908
Run time 3 hours 1 min 40 sec
CPU time 3 hours 1 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,285.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.37 MB
Peak swap size 12.69 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:51:20 (6476): wrapper (7.9.26016): starting
17:51:20 (6476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
17:51:21 (6476): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:51:21 (6476): 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\31\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\31\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
20:51:22 (6476): C:/Windows/system32/cmd.exe exited; CPU time 10900.312500
20:51:22 (6476): 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: 180659891 bytes.
Dumping objects ->
{3835558} normal block at 0x00000222ACE2CF90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x00000222ACE2D0E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000222ACE2CE40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835525} normal block at 0x00000222ACE2D000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x00000222AB2547A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835483} normal block at 0x00000222ACE7A180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x00000222ACE8E090, 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) : {3835469} normal block at 0x00000222AB24D2A0, 8 bytes long.
 Data: <   &#171;"   > 00 00 20 AB 22 02 00 00 
{3834687} normal block at 0x00000222ACE8DFE0, 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 0x00000222AB24CF80, 8 bytes long.
 Data: <&#192;&#213;#&#171;"   > C0 D5 23 AB 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000222AB241240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000222AB2417A0, 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 0x00000222AB2554F0, 16 bytes long.
 Data: < f%&#171;"           > 98 66 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000222AB255A90, 16 bytes long.
 Data: <pf%&#171;"           > 70 66 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000222AB251720, 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 0x00000222AB2559A0, 16 bytes long.
 Data: <Hf%&#171;"           > 48 66 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000222AB2560D0, 16 bytes long.
 Data: < f%&#171;"           > 20 66 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000222AB256030, 16 bytes long.
 Data: <&#248;e%&#171;"           > F8 65 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000222AB255D60, 16 bytes long.
 Data: <&#208;e%&#171;"           > D0 65 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000222AB254AB0, 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 0x00000222AB2554A0, 16 bytes long.
 Data: <&#200; $&#171;"           > C8 05 24 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000222AB251000, 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 0x00000222AB255DB0, 16 bytes long.
 Data: <&#160; $&#171;"           > A0 05 24 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000222AB255860, 16 bytes long.
 Data: <x $&#171;"           > 78 05 24 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000222AB255450, 16 bytes long.
 Data: <P $&#171;"           > 50 05 24 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000222AB255A40, 16 bytes long.
 Data: <( $&#171;"           > 28 05 24 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000222AB255400, 16 bytes long.
 Data: <  $&#171;"           > 00 05 24 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000222AB255EF0, 16 bytes long.
 Data: <&#216; $&#171;"           > D8 04 24 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000222AB2516C0, 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 0x00000222AB255720, 16 bytes long.
 Data: <&#176; $&#171;"           > B0 04 24 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000222AB2404B0, 320 bytes long.
 Data: < W%&#171;"   &#192; %&#171;"   > 20 57 25 AB 22 02 00 00 C0 16 25 AB 22 02 00 00 
{275} normal block at 0x00000222AB2556D0, 16 bytes long.
 Data: <&#176;e%&#171;"           > B0 65 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000222AB255EA0, 16 bytes long.
 Data: < e%&#171;"           > 88 65 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000222AB251660, 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 0x00000222AB2562B0, 16 bytes long.
 Data: <`e%&#171;"           > 60 65 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000222AB2512A0, 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 0x00000222AB255810, 16 bytes long.
 Data: <&#168;d%&#171;"           > A8 64 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000222AB255680, 16 bytes long.
 Data: < d%&#171;"           > 80 64 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222AB256080, 16 bytes long.
 Data: <Xd%&#171;"           > 58 64 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000222AB255540, 16 bytes long.
 Data: <0d%&#171;"           > 30 64 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000222AB2555E0, 16 bytes long.
 Data: < d%&#171;"           > 08 64 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000222AB255CC0, 16 bytes long.
 Data: <&#224;c%&#171;"           > E0 63 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000222AB2557C0, 16 bytes long.
 Data: < L%&#171;"           > 00 4C 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222AB254C00, 40 bytes long.
 Data: <&#192;W%&#171;"    &#161;&#231;&#172;"   > C0 57 25 AB 22 02 00 00 80 A1 E7 AC 22 02 00 00 
{261} normal block at 0x00000222AB256210, 16 bytes long.
 Data: <&#192;c%&#171;"           > C0 63 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000222AB255F90, 16 bytes long.
 Data: < c%&#171;"           > 98 63 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000222AB250880, 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 0x00000222AB2553B0, 16 bytes long.
 Data: <pc%&#171;"           > 70 63 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000222AB256370, 992 bytes long.
 Data: <&#176;S%&#171;"     %&#171;"   > B0 53 25 AB 22 02 00 00 80 08 25 AB 22 02 00 00 
{93} normal block at 0x00000222AB250D00, 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 0x00000222AB24D930, 16 bytes long.
 Data: <pL%&#171;"           > 70 4C 25 AB 22 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000222AB254C70, 40 bytes long.
 Data: <0&#217;$&#171;"     %&#171;"   > 30 D9 24 AB 22 02 00 00 00 0D 25 AB 22 02 00 00 
{70} normal block at 0x00000222AB24D980, 16 bytes long.
 Data: < &#234;Y&#246;&#246;           > 80 EA 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000222AB24DB60, 16 bytes long.
 Data: <@&#233;Y&#246;&#246;           > 40 E9 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000222AB24D520, 16 bytes long.
 Data: <&#248;WV&#246;&#246;           > F8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000222AB24D7A0, 16 bytes long.
 Data: <&#216;WV&#246;&#246;           > D8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000222AB24DED0, 16 bytes long.
 Data: <P V&#246;&#246;           > 50 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000222AB24D1B0, 16 bytes long.
 Data: <0 V&#246;&#246;           > 30 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000222AB24D160, 16 bytes long.
 Data: <&#224; V&#246;&#246;           > E0 02 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222AB24DE30, 16 bytes long.
 Data: <  V&#246;&#246;           > 10 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000222AB24D4D0, 16 bytes long.
 Data: <p V&#246;&#246;           > 70 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000222AB24D700, 16 bytes long.
 Data: < &#192;T&#246;&#246;           > 18 C0 54 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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