Task 38583377

Name HIF2A_A27_A22_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8820_0
Workunit 31547517
Created 14 Dec 2025, 3:05:37 UTC
Sent 14 Dec 2025, 3:05:45 UTC
Report deadline 19 Dec 2025, 3:05:45 UTC
Received 14 Dec 2025, 11:05:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630657
Run time 3 hours 34 min 41 sec
CPU time 3 hours 9 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,230.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.12 MB
Peak swap size 12.66 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:28:36 (44992): wrapper (7.9.26016): starting
02:28:36 (44992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
02:28:37 (44992): Library/usr/bin/tar.exe exited; CPU time 0.046875
02:28:37 (44992): 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\1\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\1\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
06:01:49 (44992): C:/Windows/system32/cmd.exe exited; CPU time 11382.859375
06:01:49 (44992): 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: 282153997 bytes.
Dumping objects ->
{3835646} normal block at 0x0000017D6A6B2060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000017D6A6B1C00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x0000017D6A6B1730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835613} normal block at 0x0000017D6A6B16C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835602} normal block at 0x0000017D6A6B13B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835571} normal block at 0x0000017D6A6DD410, 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) : {3835558} normal block at 0x0000017D6899E2B0, 8 bytes long.
 Data: <   h}   > 00 00 90 68 7D 01 00 00 
{3833967} normal block at 0x0000017D6899D720, 8 bytes long.
 Data: <&#176;&#220; h}   > B0 DC 98 68 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017D689924D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017D6898F730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000017D689A6750, 16 bytes long.
 Data: <Xn&#154;h}           > 58 6E 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017D689A63E0, 16 bytes long.
 Data: <0n&#154;h}           > 30 6E 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017D6899FED0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000017D689A6AC0, 16 bytes long.
 Data: < n&#154;h}           > 08 6E 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017D689A5DF0, 16 bytes long.
 Data: <&#224;m&#154;h}           > E0 6D 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017D689A6340, 16 bytes long.
 Data: <&#184;m&#154;h}           > B8 6D 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017D689A6700, 16 bytes long.
 Data: < m&#154;h}           > 90 6D 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017D689A4000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000017D689A6570, 16 bytes long.
 Data: <   h}           > 98 19 99 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017D689A00B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000017D689A62F0, 16 bytes long.
 Data: <p  h}           > 70 19 99 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017D689A65C0, 16 bytes long.
 Data: <H  h}           > 48 19 99 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017D689A67A0, 16 bytes long.
 Data: <   h}           > 20 19 99 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017D689A5F80, 16 bytes long.
 Data: <&#248;  h}           > F8 18 99 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017D689A5DA0, 16 bytes long.
 Data: <&#208;  h}           > D0 18 99 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017D689A5BC0, 16 bytes long.
 Data: <&#168;  h}           > A8 18 99 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017D689A0590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000017D689A6250, 16 bytes long.
 Data: <   h}           > 80 18 99 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017D68991880, 320 bytes long.
 Data: <Pb&#154;h}     &#154;h}   > 50 62 9A 68 7D 01 00 00 90 05 9A 68 7D 01 00 00 
{279} normal block at 0x0000017D689A62A0, 16 bytes long.
 Data: <pm&#154;h}           > 70 6D 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017D689A6390, 16 bytes long.
 Data: <Hm&#154;h}           > 48 6D 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017D6899FF30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000017D689A66B0, 16 bytes long.
 Data: < m&#154;h}           > 20 6D 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017D6899FFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000017D689A5D50, 16 bytes long.
 Data: <hl&#154;h}           > 68 6C 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017D689A5EE0, 16 bytes long.
 Data: <@l&#154;h}           > 40 6C 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017D689A5E40, 16 bytes long.
 Data: < l&#154;h}           > 18 6C 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017D689A5D00, 16 bytes long.
 Data: <&#240;k&#154;h}           > F0 6B 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017D689A6200, 16 bytes long.
 Data: <&#200;k&#154;h}           > C8 6B 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017D689A6160, 16 bytes long.
 Data: <&#160;k&#154;h}           > A0 6B 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017D689A6070, 16 bytes long.
 Data: <PA&#154;h}           > 50 41 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017D689A4150, 40 bytes long.
 Data: <p`&#154;h}    &#212;mj}   > 70 60 9A 68 7D 01 00 00 10 D4 6D 6A 7D 01 00 00 
{265} normal block at 0x0000017D689A5C60, 16 bytes long.
 Data: < k&#154;h}           > 80 6B 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017D689A5F30, 16 bytes long.
 Data: <Xk&#154;h}           > 58 6B 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017D6899F6F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000017D689A6110, 16 bytes long.
 Data: <0k&#154;h}           > 30 6B 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017D689A6B30, 992 bytes long.
 Data: < a&#154;h}   &#240;&#246; h}   > 10 61 9A 68 7D 01 00 00 F0 F6 99 68 7D 01 00 00 
{97} normal block at 0x0000017D689A0470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000017D6899DB80, 16 bytes long.
 Data: < ?&#154;h}           > 90 3F 9A 68 7D 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017D689A3F90, 40 bytes long.
 Data: < &#219; h}   p &#154;h}   > 80 DB 99 68 7D 01 00 00 70 04 9A 68 7D 01 00 00 
{74} normal block at 0x0000017D6899E080, 16 bytes long.
 Data: < &#234;&#253;Y&#246;           > 80 EA FD 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017D6899E210, 16 bytes long.
 Data: <@&#233;&#253;Y&#246;           > 40 E9 FD 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017D6899D6D0, 16 bytes long.
 Data: <&#248;W&#250;Y&#246;           > F8 57 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017D6899DA40, 16 bytes long.
 Data: <&#216;W&#250;Y&#246;           > D8 57 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017D6899E350, 16 bytes long.
 Data: <P &#250;Y&#246;           > 50 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017D6899DDB0, 16 bytes long.
 Data: <0 &#250;Y&#246;           > 30 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017D6899D8B0, 16 bytes long.
 Data: <&#224; &#250;Y&#246;           > E0 02 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017D6899D630, 16 bytes long.
 Data: <  &#250;Y&#246;           > 10 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017D6899E170, 16 bytes long.
 Data: <p &#250;Y&#246;           > 70 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017D6899D950, 16 bytes long.
 Data: < &#192;&#248;Y&#246;           > 18 C0 F8 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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