Task 38583427

Name HIF2A_A25_A28_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND3590_0
Workunit 31547562
Created 14 Dec 2025, 4:45:28 UTC
Sent 14 Dec 2025, 4:45:31 UTC
Report deadline 19 Dec 2025, 4:45:31 UTC
Received 14 Dec 2025, 8:11:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641842
Run time 3 hours 17 min 56 sec
CPU time 3 hours 14 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 428.60 MB
Peak swap size 6.46 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:54:04 (7848): wrapper (7.9.26016): starting
22:54:04 (7848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A28_0.pdb
QB_A25_A28_0.xml
QB_A25_A28_equil.pdb
QB_A25_A28.inpcrd
QB_A25_A28_input.yaml
QB_A25_A28_mdlambda.pdb
QB_A25_A28_min.pdb
QB_A25_A28_npt.pdb
QB_A25_A28.pdb
QB_A25_A28.prmtop
QB_A25_A28_sys.xml
QB_A25_A28_therm.pdb
run.bat
run.sh
22:54:05 (7848): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:54:05 (7848): 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\0\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\0\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
02:10:18 (7848): C:/Windows/system32/cmd.exe exited; CPU time 11650.531250
02:10:18 (7848): 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: 208642657 bytes.
Dumping objects ->
{3835254} normal block at 0x000002116EBB8DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000002116EB939B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002116EB93940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x000002116EB938D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002116EB93E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x00000211709670E0, 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) : {3835166} normal block at 0x000002116EB8D970, 8 bytes long.
 Data: <  	o    > 00 00 09 6F 11 02 00 00 
{3833959} normal block at 0x000002116EB8D060, 8 bytes long.
 Data: < &#234;&#198;n    > 90 EA C6 6E 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002116EB813B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002116EB82430, 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 0x000002116EB94920, 16 bytes long.
 Data: <XW&#185;n            > 58 57 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002116EB948D0, 16 bytes long.
 Data: <0W&#185;n            > 30 57 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002116EB91070, 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 0x000002116EB94DD0, 16 bytes long.
 Data: < W&#185;n            > 08 57 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002116EB94830, 16 bytes long.
 Data: <&#224;V&#185;n            > E0 56 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002116EB95370, 16 bytes long.
 Data: <&#184;V&#185;n            > B8 56 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002116EB946F0, 16 bytes long.
 Data: < V&#185;n            > 90 56 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002116EB93D30, 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 0x000002116EB94740, 16 bytes long.
 Data: <h&#179;&#183;n            > 68 B3 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002116EB90E90, 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 0x000002116EB946A0, 16 bytes long.
 Data: <@&#179;&#183;n            > 40 B3 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002116EB950A0, 16 bytes long.
 Data: < &#179;&#183;n            > 18 B3 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002116EB94970, 16 bytes long.
 Data: <&#240;&#178;&#183;n            > F0 B2 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002116EB94D80, 16 bytes long.
 Data: <&#200;&#178;&#183;n            > C8 B2 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002116EB94D30, 16 bytes long.
 Data: <&#160;&#178;&#183;n            > A0 B2 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002116EB94470, 16 bytes long.
 Data: <x&#178;&#183;n            > 78 B2 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002116EB90950, 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 0x000002116EB953C0, 16 bytes long.
 Data: <P&#178;&#183;n            > 50 B2 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002116EB7B250, 320 bytes long.
 Data: <&#192;S&#185;n    P	&#185;n    > C0 53 B9 6E 11 02 00 00 50 09 B9 6E 11 02 00 00 
{275} normal block at 0x000002116EB94790, 16 bytes long.
 Data: <pV&#185;n            > 70 56 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002116EB95190, 16 bytes long.
 Data: <HV&#185;n            > 48 56 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002116EB916D0, 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 0x000002116EB94FB0, 16 bytes long.
 Data: < V&#185;n            > 20 56 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002116EB90BF0, 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 0x000002116EB94C40, 16 bytes long.
 Data: <hU&#185;n            > 68 55 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002116EB94AB0, 16 bytes long.
 Data: <@U&#185;n            > 40 55 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002116EB94CE0, 16 bytes long.
 Data: < U&#185;n            > 18 55 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002116EB94A10, 16 bytes long.
 Data: <&#240;T&#185;n            > F0 54 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002116EB94BA0, 16 bytes long.
 Data: <&#200;T&#185;n            > C8 54 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002116EB94BF0, 16 bytes long.
 Data: <&#160;T&#185;n            > A0 54 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002116EB94C90, 16 bytes long.
 Data: < >&#185;n            > 80 3E B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002116EB93E80, 40 bytes long.
 Data: < L&#185;n    &#224;p&#150;p    > 90 4C B9 6E 11 02 00 00 E0 70 96 70 11 02 00 00 
{261} normal block at 0x000002116EB94B50, 16 bytes long.
 Data: < T&#185;n            > 80 54 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002116EB94A60, 16 bytes long.
 Data: <XT&#185;n            > 58 54 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002116EB91490, 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 0x000002116EB94880, 16 bytes long.
 Data: <0T&#185;n            > 30 54 B9 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002116EB95430, 992 bytes long.
 Data: < H&#185;n      &#185;n    > 80 48 B9 6E 11 02 00 00 90 14 B9 6E 11 02 00 00 
{93} normal block at 0x000002116EB90890, 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 0x000002116EB8DDD0, 16 bytes long.
 Data: <p&#241;&#183;n            > 70 F1 B7 6E 11 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002116EB7F170, 40 bytes long.
 Data: <&#208;&#221;&#184;n      &#185;n    > D0 DD B8 6E 11 02 00 00 90 08 B9 6E 11 02 00 00 
{70} normal block at 0x000002116EB8DBA0, 16 bytes long.
 Data: < &#234;&#191;K&#247;           > 80 EA BF 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002116EB8CED0, 16 bytes long.
 Data: <@&#233;&#191;K&#247;           > 40 E9 BF 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002116EB8D560, 16 bytes long.
 Data: <&#248;W&#188;K&#247;           > F8 57 BC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002116EB8D240, 16 bytes long.
 Data: <&#216;W&#188;K&#247;           > D8 57 BC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002116EB8D880, 16 bytes long.
 Data: <P &#188;K&#247;           > 50 04 BC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002116EB8D790, 16 bytes long.
 Data: <0 &#188;K&#247;           > 30 04 BC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002116EB8D330, 16 bytes long.
 Data: <&#224; &#188;K&#247;           > E0 02 BC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002116EB8DCE0, 16 bytes long.
 Data: <  &#188;K&#247;           > 10 04 BC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002116EB8D470, 16 bytes long.
 Data: <p &#188;K&#247;           > 70 04 BC 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002116EB8D740, 16 bytes long.
 Data: < &#192;&#186;K&#247;           > 18 C0 BA 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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