Task 38583822

Name HIF2A_A27_A22_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8820_0
Workunit 31547851
Created 14 Dec 2025, 18:37:50 UTC
Sent 14 Dec 2025, 18:37:58 UTC
Report deadline 19 Dec 2025, 18:37:58 UTC
Received 17 Dec 2025, 18:24:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638395
Run time 2 hours 39 min 32 sec
CPU time 2 hours 36 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,870.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.44 MB
Peak swap size 8.11 GB
Peak disk usage 3.47 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
17:42:33 (50672): wrapper (7.9.26016): starting
17:42:33 (50672): 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
17:42:34 (50672): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:42:34 (50672): 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\9\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\9\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
20:25:38 (50672): C:/Windows/system32/cmd.exe exited; CPU time 9386.031250
20:25:38 (50672): 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: 204134473 bytes.
Dumping objects ->
{3835285} normal block at 0x000001B65F9FE580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001B65F9FDB00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x000001B65F9FDFD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x000001B65DCD6690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001B65DCD6620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x000001B65FA459F0, 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) : {3835197} normal block at 0x000001B65DCCECF0, 8 bytes long.
 Data: <  &#200;]&#182;   > 00 00 C8 5D B6 01 00 00 
{3833961} normal block at 0x000001B65DCCE430, 8 bytes long.
 Data: < &#217;&#203;]&#182;   > 00 D9 CB 5D B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B65DCC0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B65DCC2270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001B65DCD75B0, 16 bytes long.
 Data: <&#184;|&#205;]&#182;           > B8 7C CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B65DCD7920, 16 bytes long.
 Data: < |&#205;]&#182;           > 90 7C CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B65DCD1140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001B65DCD6D40, 16 bytes long.
 Data: <h|&#205;]&#182;           > 68 7C CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B65DCD6BB0, 16 bytes long.
 Data: <@|&#205;]&#182;           > 40 7C CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B65DCD7560, 16 bytes long.
 Data: < |&#205;]&#182;           > 18 7C CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B65DCD74C0, 16 bytes long.
 Data: <&#240;{&#205;]&#182;           > F0 7B CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B65DCD64D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001B65DCD7470, 16 bytes long.
 Data: <  &#204;]&#182;           > 18 00 CC 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B65DCD0C60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001B65DCD7420, 16 bytes long.
 Data: <&#240;&#255;&#203;]&#182;           > F0 FF CB 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B65DCD78D0, 16 bytes long.
 Data: <&#200;&#255;&#203;]&#182;           > C8 FF CB 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B65DCD73D0, 16 bytes long.
 Data: <&#160;&#255;&#203;]&#182;           > A0 FF CB 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B65DCD7330, 16 bytes long.
 Data: <x&#255;&#203;]&#182;           > 78 FF CB 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B65DCD6AC0, 16 bytes long.
 Data: <P&#255;&#203;]&#182;           > 50 FF CB 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B65DCD72E0, 16 bytes long.
 Data: <(&#255;&#203;]&#182;           > 28 FF CB 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B65DCD0780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001B65DCD6A70, 16 bytes long.
 Data: < &#255;&#203;]&#182;           > 00 FF CB 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B65DCBFF00, 320 bytes long.
 Data: <pj&#205;]&#182;     &#205;]&#182;   > 70 6A CD 5D B6 01 00 00 80 07 CD 5D B6 01 00 00 
{276} normal block at 0x000001B65DCD7290, 16 bytes long.
 Data: <&#208;{&#205;]&#182;           > D0 7B CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B65DCD6E80, 16 bytes long.
 Data: <&#168;{&#205;]&#182;           > A8 7B CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B65DCD0540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001B65DCD7240, 16 bytes long.
 Data: < {&#205;]&#182;           > 80 7B CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B65DCD0E40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001B65DCD71F0, 16 bytes long.
 Data: <&#200;z&#205;]&#182;           > C8 7A CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B65DCD6F70, 16 bytes long.
 Data: <&#160;z&#205;]&#182;           > A0 7A CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B65DCD6E30, 16 bytes long.
 Data: <xz&#205;]&#182;           > 78 7A CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B65DCD71A0, 16 bytes long.
 Data: <Pz&#205;]&#182;           > 50 7A CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B65DCD7010, 16 bytes long.
 Data: <(z&#205;]&#182;           > 28 7A CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B65DCD76F0, 16 bytes long.
 Data: < z&#205;]&#182;           > 00 7A CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B65DCD7100, 16 bytes long.
 Data: <pg&#205;]&#182;           > 70 67 CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B65DCD6770, 40 bytes long.
 Data: < q&#205;]&#182;   &#240;Y&#164;_&#182;   > 00 71 CD 5D B6 01 00 00 F0 59 A4 5F B6 01 00 00 
{262} normal block at 0x000001B65DCD7880, 16 bytes long.
 Data: <&#224;y&#205;]&#182;           > E0 79 CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B65DCD6FC0, 16 bytes long.
 Data: <&#184;y&#205;]&#182;           > B8 79 CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B65DCD0660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001B65DCD7510, 16 bytes long.
 Data: < y&#205;]&#182;           > 90 79 CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B65DCD7990, 992 bytes long.
 Data: < u&#205;]&#182;   ` &#205;]&#182;   > 10 75 CD 5D B6 01 00 00 60 06 CD 5D B6 01 00 00 
{94} normal block at 0x000001B65DCD0AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001B65DCCE480, 16 bytes long.
 Data: <&#192;h&#205;]&#182;           > C0 68 CD 5D B6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B65DCD68C0, 40 bytes long.
 Data: < &#228;&#204;]&#182;   &#224; &#205;]&#182;   > 80 E4 CC 5D B6 01 00 00 E0 0A CD 5D B6 01 00 00 
{71} normal block at 0x000001B65DCCEF70, 16 bytes long.
 Data: < &#234; &#159;&#247;           > 80 EA 02 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B65DCCF100, 16 bytes long.
 Data: <@&#233; &#159;&#247;           > 40 E9 02 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B65DCCE3E0, 16 bytes long.
 Data: <&#248;W&#255;&#158;&#247;           > F8 57 FF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B65DCCED40, 16 bytes long.
 Data: <&#216;W&#255;&#158;&#247;           > D8 57 FF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B65DCCF060, 16 bytes long.
 Data: <P &#255;&#158;&#247;           > 50 04 FF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B65DCCEF20, 16 bytes long.
 Data: <0 &#255;&#158;&#247;           > 30 04 FF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B65DCCE890, 16 bytes long.
 Data: <&#224; &#255;&#158;&#247;           > E0 02 FF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B65DCCE750, 16 bytes long.
 Data: <  &#255;&#158;&#247;           > 10 04 FF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B65DCCE340, 16 bytes long.
 Data: <p &#255;&#158;&#247;           > 70 04 FF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B65DCCE570, 16 bytes long.
 Data: < &#192;&#253;&#158;&#247;           > 18 C0 FD 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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