Task 38582405

Name HIF2A_A26_A07_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1170_0
Workunit 31546724
Created 13 Dec 2025, 3:56:18 UTC
Sent 13 Dec 2025, 3:56:24 UTC
Report deadline 18 Dec 2025, 3:56:24 UTC
Received 13 Dec 2025, 9:10:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 589317
Run time 5 hours 13 min 14 sec
CPU time 4 hours 36 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,124.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.96 MB
Peak swap size 6.49 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
04:58:54 (22948): wrapper (7.9.26016): starting
04:58:54 (22948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A07_0.pdb
QB_A26_A07_0.xml
QB_A26_A07_equil.pdb
QB_A26_A07.inpcrd
QB_A26_A07_input.yaml
QB_A26_A07_mdlambda.pdb
QB_A26_A07_min.pdb
QB_A26_A07_npt.pdb
QB_A26_A07.pdb
QB_A26_A07.prmtop
QB_A26_A07_sys.xml
QB_A26_A07_therm.pdb
run.bat
run.sh
04:58:56 (22948): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:58:56 (22948): 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\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 'C:\ProgramData\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
10:09:54 (22948): C:/Windows/system32/cmd.exe exited; CPU time 16587.859375
10:09:54 (22948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 313394927 bytes.
Dumping objects ->
{3835541} normal block at 0x00000213773A9570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x00000213773A9880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x00000213773A9500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835508} normal block at 0x00000213773A9260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x00000213773A9B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835466} normal block at 0x0000021379816220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x00000213773DD910, 141 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) : {3835452} normal block at 0x000002137737D950, 8 bytes long.
 Data: <  Yw    > 00 00 59 77 13 02 00 00 
{3834696} normal block at 0x00000213773DDC50, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000002137737E210, 8 bytes long.
 Data: <p&#231;ny    > 70 E7 6E 79 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021377370740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000021377378A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000021377385D90, 16 bytes long.
 Data: <&#200;k8w            > C8 6B 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021377385A20, 16 bytes long.
 Data: <&#160;k8w            > A0 6B 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021377380730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000021377385B10, 16 bytes long.
 Data: <xk8w            > 78 6B 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021377385930, 16 bytes long.
 Data: <Pk8w            > 50 6B 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000213773859D0, 16 bytes long.
 Data: <(k8w            > 28 6B 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021377385D40, 16 bytes long.
 Data: < k8w            > 00 6B 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000213773820F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000021377386470, 16 bytes long.
 Data: <X 7w            > 58 1A 37 77 13 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000213773806D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000021377385BB0, 16 bytes long.
 Data: <0 7w            > 30 1A 37 77 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021377385AC0, 16 bytes long.
 Data: <  7w            > 08 1A 37 77 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021377385FC0, 16 bytes long.
 Data: <&#224; 7w            > E0 19 37 77 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021377386010, 16 bytes long.
 Data: <&#184; 7w            > B8 19 37 77 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021377386650, 16 bytes long.
 Data: <  7w            > 90 19 37 77 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000213773858E0, 16 bytes long.
 Data: <h 7w            > 68 19 37 77 13 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002137737FDD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000021377386420, 16 bytes long.
 Data: <@ 7w            > 40 19 37 77 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021377371940, 320 bytes long.
 Data: < d8w    &#208;&#253;7w    > 20 64 38 77 13 02 00 00 D0 FD 37 77 13 02 00 00 
{280} normal block at 0x00000213773865B0, 16 bytes long.
 Data: <&#224;j8w            > E0 6A 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000213773861F0, 16 bytes long.
 Data: <&#184;j8w            > B8 6A 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021377380610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000021377385F70, 16 bytes long.
 Data: < j8w            > 90 6A 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002137737FCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000021377385B60, 16 bytes long.
 Data: <&#216;i8w            > D8 69 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021377385980, 16 bytes long.
 Data: <&#176;i8w            > B0 69 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021377385A70, 16 bytes long.
 Data: < i8w            > 88 69 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021377385CA0, 16 bytes long.
 Data: <`i8w            > 60 69 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021377385C50, 16 bytes long.
 Data: <8i8w            > 38 69 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021377385CF0, 16 bytes long.
 Data: < i8w            > 10 69 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021377386240, 16 bytes long.
 Data: <  8w            > 10 20 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021377382010, 40 bytes long.
 Data: <@b8w     b y    > 40 62 38 77 13 02 00 00 20 62 81 79 13 02 00 00 
{266} normal block at 0x0000021377385F20, 16 bytes long.
 Data: <&#240;h8w            > F0 68 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021377386790, 16 bytes long.
 Data: <&#200;h8w            > C8 68 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002137737FC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000021377385ED0, 16 bytes long.
 Data: <&#160;h8w            > A0 68 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000213773868A0, 992 bytes long.
 Data: <&#208;^8w    P&#252;7w    > D0 5E 38 77 13 02 00 00 50 FC 37 77 13 02 00 00 
{98} normal block at 0x00000213773808B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002137737DF40, 16 bytes long.
 Data: <&#160;&8w            > A0 26 38 77 13 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000213773826A0, 40 bytes long.
 Data: <@&#223;7w    &#176; 8w    > 40 DF 37 77 13 02 00 00 B0 08 38 77 13 02 00 00 
{75} normal block at 0x000002137737E580, 16 bytes long.
 Data: < &#234;	3&#246;           > 80 EA 09 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002137737E670, 16 bytes long.
 Data: <@&#233;	3&#246;           > 40 E9 09 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002137737DCC0, 16 bytes long.
 Data: <&#248;W 3&#246;           > F8 57 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002137737DEF0, 16 bytes long.
 Data: <&#216;W 3&#246;           > D8 57 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002137737E3A0, 16 bytes long.
 Data: <P  3&#246;           > 50 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002137737E300, 16 bytes long.
 Data: <0  3&#246;           > 30 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002137737DC20, 16 bytes long.
 Data: <&#224;  3&#246;           > E0 02 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002137737D900, 16 bytes long.
 Data: <   3&#246;           > 10 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002137737DD10, 16 bytes long.
 Data: <p  3&#246;           > 70 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002137737E260, 16 bytes long.
 Data: < &#192; 3&#246;           > 18 C0 04 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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