Task 38583399

Name HIF2A_A20_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0385_0
Workunit 31547535
Created 14 Dec 2025, 3:47:45 UTC
Sent 14 Dec 2025, 3:47:52 UTC
Report deadline 19 Dec 2025, 3:47:52 UTC
Received 14 Dec 2025, 9:11:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 5 hours 10 min 34 sec
CPU time 4 hours 52 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,991.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.36 MB
Peak swap size 9.55 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
23:01:19 (14852): wrapper (7.9.26016): starting
23:01:19 (14852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
23:01:21 (14852): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:01:21 (14852): 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
04:10:11 (14852): C:/Windows/system32/cmd.exe exited; CPU time 17530.531250
04:10:11 (14852): 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: 397582753 bytes.
Dumping objects ->
{3835500} normal block at 0x0000022915DC4C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x0000022915DC4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000022915DC4D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835467} normal block at 0x0000022915DC4AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000022915DC4A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835425} normal block at 0x0000022917B2A1C0, 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) : {3835412} normal block at 0x0000022915DBD340, 8 bytes long.
 Data: <  ( )   > 00 00 28 16 29 02 00 00 
{3833959} normal block at 0x0000022915DBD1B0, 8 bytes long.
 Data: <&#176;&#223;&#163; )   > B0 DF A3 17 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022915DB0C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022915DB1B90, 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 0x0000022915DC6270, 16 bytes long.
 Data: <Hg&#220; )           > 48 67 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022915DC56E0, 16 bytes long.
 Data: < g&#220; )           > 20 67 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022915DC13B0, 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 0x0000022915DC54B0, 16 bytes long.
 Data: <&#248;f&#220; )           > F8 66 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022915DC5AF0, 16 bytes long.
 Data: <&#208;f&#220; )           > D0 66 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022915DC5AA0, 16 bytes long.
 Data: <&#168;f&#220; )           > A8 66 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022915DC5C80, 16 bytes long.
 Data: < f&#220; )           > 80 66 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022915DC4B60, 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 0x0000022915DC5BE0, 16 bytes long.
 Data: <X &#219; )           > 58 06 DB 15 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022915DC16B0, 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 0x0000022915DC5D70, 16 bytes long.
 Data: <0 &#219; )           > 30 06 DB 15 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022915DC5460, 16 bytes long.
 Data: <  &#219; )           > 08 06 DB 15 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022915DC5690, 16 bytes long.
 Data: <&#224; &#219; )           > E0 05 DB 15 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022915DC6310, 16 bytes long.
 Data: <&#184; &#219; )           > B8 05 DB 15 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022915DC5910, 16 bytes long.
 Data: <  &#219; )           > 90 05 DB 15 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022915DC5EB0, 16 bytes long.
 Data: <h &#219; )           > 68 05 DB 15 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022915DC15F0, 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 0x0000022915DC5640, 16 bytes long.
 Data: <@ &#219; )           > 40 05 DB 15 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022915DB0540, 320 bytes long.
 Data: <@V&#220; )   &#240; &#220; )   > 40 56 DC 15 29 02 00 00 F0 15 DC 15 29 02 00 00 
{275} normal block at 0x0000022915DC61D0, 16 bytes long.
 Data: <`f&#220; )           > 60 66 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022915DC6180, 16 bytes long.
 Data: <8f&#220; )           > 38 66 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022915DC1470, 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 0x0000022915DC5F00, 16 bytes long.
 Data: < f&#220; )           > 10 66 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022915DC0C30, 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 0x0000022915DC6040, 16 bytes long.
 Data: <Xe&#220; )           > 58 65 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022915DC5960, 16 bytes long.
 Data: <0e&#220; )           > 30 65 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022915DC6220, 16 bytes long.
 Data: < e&#220; )           > 08 65 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022915DC55F0, 16 bytes long.
 Data: <&#224;d&#220; )           > E0 64 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022915DC5820, 16 bytes long.
 Data: <&#184;d&#220; )           > B8 64 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022915DC63B0, 16 bytes long.
 Data: < d&#220; )           > 90 64 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022915DC5FF0, 16 bytes long.
 Data: < N&#220; )           > 00 4E DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022915DC4E00, 40 bytes long.
 Data: <&#240;_&#220; )   &#192;&#161;&#178; )   > F0 5F DC 15 29 02 00 00 C0 A1 B2 17 29 02 00 00 
{261} normal block at 0x0000022915DC6360, 16 bytes long.
 Data: <pd&#220; )           > 70 64 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022915DC55A0, 16 bytes long.
 Data: <Hd&#220; )           > 48 64 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022915DC1110, 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 0x0000022915DC5FA0, 16 bytes long.
 Data: < d&#220; )           > 20 64 DC 15 29 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022915DC6420, 992 bytes long.
 Data: <&#160;_&#220; )     &#220; )   > A0 5F DC 15 29 02 00 00 10 11 DC 15 29 02 00 00 
{93} normal block at 0x0000022915DC0FF0, 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 0x0000022915DBD840, 16 bytes long.
 Data: < &#222;&#218; )           > 10 DE DA 15 29 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022915DADE10, 40 bytes long.
 Data: <@&#216;&#219; )   &#240; &#220; )   > 40 D8 DB 15 29 02 00 00 F0 0F DC 15 29 02 00 00 
{70} normal block at 0x0000022915DBD7F0, 16 bytes long.
 Data: < &#234;&#142;W&#247;           > 80 EA 8E 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022915DBD5C0, 16 bytes long.
 Data: <@&#233;&#142;W&#247;           > 40 E9 8E 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022915DBD8E0, 16 bytes long.
 Data: <&#248;W&#139;W&#247;           > F8 57 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022915DBD020, 16 bytes long.
 Data: <&#216;W&#139;W&#247;           > D8 57 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022915DBD570, 16 bytes long.
 Data: <P &#139;W&#247;           > 50 04 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022915DBDD40, 16 bytes long.
 Data: <0 &#139;W&#247;           > 30 04 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022915DBDA70, 16 bytes long.
 Data: <&#224; &#139;W&#247;           > E0 02 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022915DBD520, 16 bytes long.
 Data: <  &#139;W&#247;           > 10 04 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022915DBD2A0, 16 bytes long.
 Data: <p &#139;W&#247;           > 70 04 8B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022915DBDE80, 16 bytes long.
 Data: < &#192;&#137;W&#247;           > 18 C0 89 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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