Task 38582720

Name HIF2A_A39_A28_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND9236_0
Workunit 31546988
Created 13 Dec 2025, 10:24:18 UTC
Sent 13 Dec 2025, 10:24:29 UTC
Report deadline 18 Dec 2025, 10:24:29 UTC
Received 13 Dec 2025, 13:53:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626120
Run time 3 hours 26 min 54 sec
CPU time 3 hours 4 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.42 MB
Peak swap size 6.47 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:25:53 (12536): wrapper (7.9.26016): starting
04:25:53 (12536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
04:25:55 (12536): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:25:55 (12536): 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\18\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\18\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
07:52:00 (12536): C:/Windows/system32/cmd.exe exited; CPU time 11071.609375
07:52:00 (12536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 278930695 bytes.
Dumping objects ->
{3835514} normal block at 0x000002AB308EADA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000002AB2EAE4D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000002AB2EAE4D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x000002AB2EAE4B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000002AB2EAE4930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x000002AB308D9380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835426} normal block at 0x000002AB2EADD710, 8 bytes long.
 Data: <  &#251;.&#171;   > 00 00 FB 2E AB 02 00 00 
{3833957} normal block at 0x000002AB2EADD3A0, 8 bytes long.
 Data: < &#213;&#172;.&#171;   > 20 D5 AC 2E AB 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002AB2EAD1460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AB2EAD17D0, 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 0x000002AB2EAE5A20, 16 bytes long.
 Data: < e&#174;.&#171;           > 88 65 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AB2EAE5520, 16 bytes long.
 Data: <`e&#174;.&#171;           > 60 65 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AB2EAE0AD0, 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 0x000002AB2EAE5ED0, 16 bytes long.
 Data: <8e&#174;.&#171;           > 38 65 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AB2EAE5930, 16 bytes long.
 Data: < e&#174;.&#171;           > 10 65 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AB2EAE5750, 16 bytes long.
 Data: <&#232;d&#174;.&#171;           > E8 64 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AB2EAE5570, 16 bytes long.
 Data: <&#192;d&#174;.&#171;           > C0 64 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AB2EAE47E0, 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 0x000002AB2EAE5660, 16 bytes long.
 Data: <&#216;&#178;&#172;.&#171;           > D8 B2 AC 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AB2EAE0E30, 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 0x000002AB2EAE6100, 16 bytes long.
 Data: <&#176;&#178;&#172;.&#171;           > B0 B2 AC 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AB2EAE54D0, 16 bytes long.
 Data: < &#178;&#172;.&#171;           > 88 B2 AC 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AB2EAE5840, 16 bytes long.
 Data: <`&#178;&#172;.&#171;           > 60 B2 AC 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AB2EAE5DE0, 16 bytes long.
 Data: <8&#178;&#172;.&#171;           > 38 B2 AC 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AB2EAE5980, 16 bytes long.
 Data: < &#178;&#172;.&#171;           > 10 B2 AC 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AB2EAE5A70, 16 bytes long.
 Data: <&#232;&#177;&#172;.&#171;           > E8 B1 AC 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AB2EAE10D0, 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 0x000002AB2EAE5480, 16 bytes long.
 Data: <&#192;&#177;&#172;.&#171;           > C0 B1 AC 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AB2EACB1C0, 320 bytes long.
 Data: < T&#174;.&#171;   &#208; &#174;.&#171;   > 80 54 AE 2E AB 02 00 00 D0 10 AE 2E AB 02 00 00 
{274} normal block at 0x000002AB2EAE59D0, 16 bytes long.
 Data: <&#160;d&#174;.&#171;           > A0 64 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AB2EAE6010, 16 bytes long.
 Data: <xd&#174;.&#171;           > 78 64 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AB2EAE09B0, 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 0x000002AB2EAE5D90, 16 bytes long.
 Data: <Pd&#174;.&#171;           > 50 64 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AB2EAE1130, 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 0x000002AB2EAE5390, 16 bytes long.
 Data: < c&#174;.&#171;           > 98 63 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AB2EAE53E0, 16 bytes long.
 Data: <pc&#174;.&#171;           > 70 63 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AB2EAE58E0, 16 bytes long.
 Data: <Hc&#174;.&#171;           > 48 63 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AB2EAE5CF0, 16 bytes long.
 Data: < c&#174;.&#171;           > 20 63 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AB2EAE5FC0, 16 bytes long.
 Data: <&#248;b&#174;.&#171;           > F8 62 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AB2EAE5700, 16 bytes long.
 Data: <&#208;b&#174;.&#171;           > D0 62 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AB2EAE57A0, 16 bytes long.
 Data: <&#208;K&#174;.&#171;           > D0 4B AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AB2EAE4BD0, 40 bytes long.
 Data: <&#160;W&#174;.&#171;    &#147; 0&#171;   > A0 57 AE 2E AB 02 00 00 80 93 8D 30 AB 02 00 00 
{260} normal block at 0x000002AB2EAE5340, 16 bytes long.
 Data: <&#176;b&#174;.&#171;           > B0 62 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AB2EAE52F0, 16 bytes long.
 Data: < b&#174;.&#171;           > 88 62 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AB2EAE0EF0, 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 0x000002AB2EAE5BB0, 16 bytes long.
 Data: <`b&#174;.&#171;           > 60 62 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AB2EAE6260, 992 bytes long.
 Data: <&#176;[&#174;.&#171;   &#240; &#174;.&#171;   > B0 5B AE 2E AB 02 00 00 F0 0E AE 2E AB 02 00 00 
{92} normal block at 0x000002AB2EAE1610, 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 0x000002AB2EADD620, 16 bytes long.
 Data: <&#160; &#174;.&#171;           > A0 06 AE 2E AB 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002AB2EAE06A0, 40 bytes long.
 Data: < &#214;&#173;.&#171;     &#174;.&#171;   > 20 D6 AD 2E AB 02 00 00 10 16 AE 2E AB 02 00 00 
{69} normal block at 0x000002AB2EADD350, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AB2EADD300, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AB2EADD0D0, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AB2EADDBC0, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AB2EADD530, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AB2EADDDA0, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AB2EADDB20, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AB2EADD8F0, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AB2EADD850, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AB2EADD2B0, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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