Task 38582800

Name HIF2A_A33_A12_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND5369_0
Workunit 31547047
Created 13 Dec 2025, 12:08:57 UTC
Sent 13 Dec 2025, 12:09:04 UTC
Report deadline 18 Dec 2025, 12:09:04 UTC
Received 13 Dec 2025, 18:43:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 19 min 32 sec
CPU time 5 hours 2 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 486.66 MB
Peak swap size 12.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:56:01 (22504): wrapper (7.9.26016): starting
04:56:01 (22504): 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
04:56:03 (22504): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:56:03 (22504): 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
10:14:53 (22504): C:/Windows/system32/cmd.exe exited; CPU time 18151.765625
10:14:53 (22504): 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: 313010851 bytes.
Dumping objects ->
{3835310} normal block at 0x00000265A1228CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x00000265A1228DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x00000265A1228390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000002659F5349C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002659F5348E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x00000265A1235F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000265A124ED60, 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) : {3835221} normal block at 0x000002659F52DAA0, 8 bytes long.
 Data: <  K&#159;e   > 00 00 4B 9F 65 02 00 00 
{3834573} normal block at 0x00000265A124F020, 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 0x000002659F52D6E0, 8 bytes long.
 Data: <&#176;z(&#161;e   > B0 7A 28 A1 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002659F521B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002659F51C1C0, 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 0x000002659F5353D0, 16 bytes long.
 Data: < fS&#159;e           > 18 66 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002659F535380, 16 bytes long.
 Data: <&#240;eS&#159;e           > F0 65 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002659F52F260, 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 0x000002659F535BF0, 16 bytes long.
 Data: <&#200;eS&#159;e           > C8 65 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002659F535330, 16 bytes long.
 Data: <&#160;eS&#159;e           > A0 65 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002659F5361E0, 16 bytes long.
 Data: <xeS&#159;e           > 78 65 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002659F536140, 16 bytes long.
 Data: <PeS&#159;e           > 50 65 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002659F534A30, 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 0x000002659F5360F0, 16 bytes long.
 Data: <( R&#159;e           > 28 11 52 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002659F52FB60, 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 0x000002659F535920, 16 bytes long.
 Data: <  R&#159;e           > 00 11 52 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002659F536050, 16 bytes long.
 Data: <&#216; R&#159;e           > D8 10 52 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002659F5359C0, 16 bytes long.
 Data: <&#176; R&#159;e           > B0 10 52 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002659F5358D0, 16 bytes long.
 Data: <  R&#159;e           > 88 10 52 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002659F535420, 16 bytes long.
 Data: <` R&#159;e           > 60 10 52 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002659F535B50, 16 bytes long.
 Data: <8 R&#159;e           > 38 10 52 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002659F52F740, 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 0x000002659F535A10, 16 bytes long.
 Data: <  R&#159;e           > 10 10 52 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002659F521010, 320 bytes long.
 Data: < ZS&#159;e   @&#247;R&#159;e   > 10 5A 53 9F 65 02 00 00 40 F7 52 9F 65 02 00 00 
{275} normal block at 0x000002659F536280, 16 bytes long.
 Data: <0eS&#159;e           > 30 65 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002659F535A60, 16 bytes long.
 Data: < eS&#159;e           > 08 65 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002659F52FBC0, 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 0x000002659F535830, 16 bytes long.
 Data: <&#224;dS&#159;e           > E0 64 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002659F52F440, 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 0x000002659F535C90, 16 bytes long.
 Data: <(dS&#159;e           > 28 64 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002659F536230, 16 bytes long.
 Data: < dS&#159;e           > 00 64 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002659F536000, 16 bytes long.
 Data: <&#216;cS&#159;e           > D8 63 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002659F535DD0, 16 bytes long.
 Data: <&#176;cS&#159;e           > B0 63 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002659F535970, 16 bytes long.
 Data: < cS&#159;e           > 88 63 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002659F535650, 16 bytes long.
 Data: <`cS&#159;e           > 60 63 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002659F535D30, 16 bytes long.
 Data: < GS&#159;e           > 20 47 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002659F534720, 40 bytes long.
 Data: <0]S&#159;e    _#&#161;e   > 30 5D 53 9F 65 02 00 00 00 5F 23 A1 65 02 00 00 
{261} normal block at 0x000002659F5360A0, 16 bytes long.
 Data: <@cS&#159;e           > 40 63 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002659F535F10, 16 bytes long.
 Data: < cS&#159;e           > 18 63 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002659F52F200, 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 0x000002659F535B00, 16 bytes long.
 Data: <&#240;bS&#159;e           > F0 62 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002659F5362F0, 992 bytes long.
 Data: < [S&#159;e    &#242;R&#159;e   > 00 5B 53 9F 65 02 00 00 00 F2 52 9F 65 02 00 00 
{93} normal block at 0x000002659F52FCE0, 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 0x000002659F52CF10, 16 bytes long.
 Data: <`LS&#159;e           > 60 4C 53 9F 65 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002659F534C60, 40 bytes long.
 Data: < &#207;R&#159;e   &#224;&#252;R&#159;e   > 10 CF 52 9F 65 02 00 00 E0 FC 52 9F 65 02 00 00 
{70} normal block at 0x000002659F52D550, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002659F52D050, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002659F52CE20, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002659F52D910, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002659F52D190, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002659F52D0A0, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002659F52D460, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002659F52D8C0, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002659F52D5F0, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002659F52CDD0, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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