Task 38582146

Name HIF2A_A33_A12_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1329_0
Workunit 31546507
Created 12 Dec 2025, 22:07:32 UTC
Sent 12 Dec 2025, 22:07:36 UTC
Report deadline 17 Dec 2025, 22:07:36 UTC
Received 13 Dec 2025, 22:04:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648003
Run time 3 hours 59 min 39 sec
CPU time 3 hours 59 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,039.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.18 MB
Peak swap size 12.57 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:54:31 (17560): wrapper (7.9.26016): starting
18:54:31 (17560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12_equil.pdb
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12_mdlambda.pdb
QB_A33_A12_min.pdb
QB_A33_A12_npt.pdb
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
QB_A33_A12_therm.pdb
run.bat
run.sh
18:54:33 (17560): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:54:33 (17560): 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 'D:\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 'D:\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
22:45:57 (17560): C:/Windows/system32/cmd.exe exited; CPU time 14379.218750
22:45:57 (17560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 232128233 bytes.
Dumping objects ->
{3835260} normal block at 0x000001DDD0F24690, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835249} normal block at 0x000001DDD2C26AA0, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835238} normal block at 0x000001DDD2C26CE0, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835227} normal block at 0x000001DDD2C26860, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835216} normal block at 0x000001DDD2C26740, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835185} normal block at 0x000001DDD0F24540, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835174} normal block at 0x000001DDD2BEE870, 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) : {3835171} normal block at 0x000001DDD0F1D980, 8 bytes long.
 Data: <  &#233;&#208;&#221;   > 00 00 E9 D0 DD 01 00 00 
{3834559} normal block at 0x000001DDD2BEE2F0, 102 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 0x000001DDD0F1DAC0, 8 bytes long.
 Data: < &#212;&#240;&#208;&#221;   > 80 D4 F0 D0 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DDD0F11130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DDD0F117B0, 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 0x000001DDD0F252E0, 16 bytes long.
 Data: <8d&#242;&#208;&#221;           > 38 64 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DDD0F255B0, 16 bytes long.
 Data: < d&#242;&#208;&#221;           > 10 64 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DDD0F209C0, 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 0x000001DDD0F25AB0, 16 bytes long.
 Data: <&#232;c&#242;&#208;&#221;           > E8 63 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDD0F251F0, 16 bytes long.
 Data: <&#192;c&#242;&#208;&#221;           > C0 63 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDD0F253D0, 16 bytes long.
 Data: < c&#242;&#208;&#221;           > 98 63 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDD0F260A0, 16 bytes long.
 Data: <pc&#242;&#208;&#221;           > 70 63 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDD0F24850, 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 0x000001DDD0F25150, 16 bytes long.
 Data: <&#184; &#241;&#208;&#221;           > B8 04 F1 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDD0F21440, 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 0x000001DDD0F25650, 16 bytes long.
 Data: <  &#241;&#208;&#221;           > 90 04 F1 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDD0F25470, 16 bytes long.
 Data: <h &#241;&#208;&#221;           > 68 04 F1 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDD0F25A60, 16 bytes long.
 Data: <@ &#241;&#208;&#221;           > 40 04 F1 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDD0F26050, 16 bytes long.
 Data: <  &#241;&#208;&#221;           > 18 04 F1 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DDD0F25D80, 16 bytes long.
 Data: <&#240; &#241;&#208;&#221;           > F0 03 F1 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DDD0F25EC0, 16 bytes long.
 Data: <&#200; &#241;&#208;&#221;           > C8 03 F1 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDD0F20E40, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001DDD0F25B00, 16 bytes long.
 Data: <&#160; &#241;&#208;&#221;           > A0 03 F1 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDD0F103A0, 320 bytes long.
 Data: < [&#242;&#208;&#221;   @ &#242;&#208;&#221;   > 00 5B F2 D0 DD 01 00 00 40 0E F2 D0 DD 01 00 00 
{274} normal block at 0x000001DDD0F25C90, 16 bytes long.
 Data: <Pc&#242;&#208;&#221;           > 50 63 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDD0F25600, 16 bytes long.
 Data: <(c&#242;&#208;&#221;           > 28 63 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDD0F213E0, 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 0x000001DDD0F25740, 16 bytes long.
 Data: < c&#242;&#208;&#221;           > 00 63 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDD0F20FC0, 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 0x000001DDD0F25880, 16 bytes long.
 Data: <Hb&#242;&#208;&#221;           > 48 62 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDD0F25FB0, 16 bytes long.
 Data: < b&#242;&#208;&#221;           > 20 62 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDD0F25420, 16 bytes long.
 Data: <&#248;a&#242;&#208;&#221;           > F8 61 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDD0F25F60, 16 bytes long.
 Data: <&#208;a&#242;&#208;&#221;           > D0 61 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDD0F256F0, 16 bytes long.
 Data: <&#168;a&#242;&#208;&#221;           > A8 61 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DDD0F26000, 16 bytes long.
 Data: < a&#242;&#208;&#221;           > 80 61 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DDD0F256A0, 16 bytes long.
 Data: <&#176;E&#242;&#208;&#221;           > B0 45 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDD0F245B0, 40 bytes long.
 Data: <&#160;V&#242;&#208;&#221;   @E&#242;&#208;&#221;   > A0 56 F2 D0 DD 01 00 00 40 45 F2 D0 DD 01 00 00 
{260} normal block at 0x000001DDD0F25BA0, 16 bytes long.
 Data: <`a&#242;&#208;&#221;           > 60 61 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DDD0F25E70, 16 bytes long.
 Data: <8a&#242;&#208;&#221;           > 38 61 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DDD0F20AE0, 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 0x000001DDD0F25CE0, 16 bytes long.
 Data: < a&#242;&#208;&#221;           > 10 61 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DDD0F26110, 992 bytes long.
 Data: <&#224;\&#242;&#208;&#221;   &#224; &#242;&#208;&#221;   > E0 5C F2 D0 DD 01 00 00 E0 0A F2 D0 DD 01 00 00 
{92} normal block at 0x000001DDD0F21320, 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 0x000001DDD0F1D2A0, 16 bytes long.
 Data: <p &#242;&#208;&#221;           > 70 04 F2 D0 DD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DDD0F20470, 40 bytes long.
 Data: <&#160;&#210;&#241;&#208;&#221;     &#242;&#208;&#221;   > A0 D2 F1 D0 DD 01 00 00 20 13 F2 D0 DD 01 00 00 
{69} normal block at 0x000001DDD0F1D7F0, 16 bytes long.
 Data: < &#234;&#248;&#148;&#246;           > 80 EA F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDD0F1D340, 16 bytes long.
 Data: <@&#233;&#248;&#148;&#246;           > 40 E9 F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDD0F1D930, 16 bytes long.
 Data: <&#248;W&#245;&#148;&#246;           > F8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DDD0F1D7A0, 16 bytes long.
 Data: <&#216;W&#245;&#148;&#246;           > D8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DDD0F1DD40, 16 bytes long.
 Data: <P &#245;&#148;&#246;           > 50 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDD0F1CE90, 16 bytes long.
 Data: <0 &#245;&#148;&#246;           > 30 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDD0F1D160, 16 bytes long.
 Data: <&#224; &#245;&#148;&#246;           > E0 02 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDD0F1D890, 16 bytes long.
 Data: <  &#245;&#148;&#246;           > 10 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DDD0F1DC50, 16 bytes long.
 Data: <p &#245;&#148;&#246;           > 70 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DDD0F1D8E0, 16 bytes long.
 Data: < &#192;&#243;&#148;&#246;           > 18 C0 F3 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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