Task 38584426

Name HIF2A_A41_A42_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1022_0
Workunit 31547988
Created 17 Dec 2025, 16:26:27 UTC
Sent 17 Dec 2025, 16:26:31 UTC
Report deadline 22 Dec 2025, 16:26:31 UTC
Received 17 Dec 2025, 19:54:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627976
Run time 3 hours 25 min 38 sec
CPU time 2 hours 35 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,319.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.13 MB
Peak swap size 12.56 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:28:19 (10016): wrapper (7.9.26016): starting
09:28:19 (10016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A42_0.pdb
QB_A41_A42_0.xml
QB_A41_A42_equil.pdb
QB_A41_A42.inpcrd
QB_A41_A42_input.yaml
QB_A41_A42_mdlambda.pdb
QB_A41_A42_min.pdb
QB_A41_A42_npt.pdb
QB_A41_A42.pdb
QB_A41_A42.prmtop
QB_A41_A42_sys.xml
QB_A41_A42_therm.pdb
run.bat
run.sh
09:28:20 (10016): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:28:20 (10016): 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 'D:\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 'D:\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
12:53:18 (10016): C:/Windows/system32/cmd.exe exited; CPU time 9320.343750
12:53:18 (10016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 213915643 bytes.
Dumping objects ->
{3835313} normal block at 0x000002A9B1EB4BC0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835302} normal block at 0x000002A9B3C1E980, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835291} normal block at 0x000002A9B3C1F220, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835280} normal block at 0x000002A9B3C1FBE0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835269} normal block at 0x000002A9B3C1E6E0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835238} normal block at 0x000002A9B1EB4B50, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835227} normal block at 0x000002A9B1F09E70, 140 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) : {3835224} normal block at 0x000002A9B1EACDC0, 8 bytes long.
 Data: <  &#226;&#177;&#169;   > 00 00 E2 B1 A9 02 00 00 
{3834576} normal block at 0x000002A9B1F0A9D0, 140 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 0x000002A9B1EADCC0, 8 bytes long.
 Data: <&#224;&#226;&#165;&#179;&#169;   > E0 E2 A5 B3 A9 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A9B1EA0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A9B1EA1DC0, 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 0x000002A9B1EB5620, 16 bytes long.
 Data: <&#184;c&#235;&#177;&#169;           > B8 63 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A9B1EB5DA0, 16 bytes long.
 Data: < c&#235;&#177;&#169;           > 90 63 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A9B1EB1140, 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 0x000002A9B1EB54E0, 16 bytes long.
 Data: <hc&#235;&#177;&#169;           > 68 63 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A9B1EB5CB0, 16 bytes long.
 Data: <@c&#235;&#177;&#169;           > 40 63 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A9B1EB5D50, 16 bytes long.
 Data: < c&#235;&#177;&#169;           > 18 63 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A9B1EB5C10, 16 bytes long.
 Data: <&#240;b&#235;&#177;&#169;           > F0 62 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A9B1EB4530, 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 0x000002A9B1EB5BC0, 16 bytes long.
 Data: <&#184;&#239;&#233;&#177;&#169;           > B8 EF E9 B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A9B1EB0F60, 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 0x000002A9B1EB58A0, 16 bytes long.
 Data: < &#239;&#233;&#177;&#169;           > 90 EF E9 B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A9B1EB5990, 16 bytes long.
 Data: <h&#239;&#233;&#177;&#169;           > 68 EF E9 B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A9B1EB5760, 16 bytes long.
 Data: <@&#239;&#233;&#177;&#169;           > 40 EF E9 B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A9B1EB55D0, 16 bytes long.
 Data: < &#239;&#233;&#177;&#169;           > 18 EF E9 B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A9B1EB52B0, 16 bytes long.
 Data: <&#240;&#238;&#233;&#177;&#169;           > F0 EE E9 B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A9B1EB5490, 16 bytes long.
 Data: <&#200;&#238;&#233;&#177;&#169;           > C8 EE E9 B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A9B1EB0F00, 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 0x000002A9B1EB5170, 16 bytes long.
 Data: <&#160;&#238;&#233;&#177;&#169;           > A0 EE E9 B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A9B1E9EEA0, 320 bytes long.
 Data: <pQ&#235;&#177;&#169;     &#235;&#177;&#169;   > 70 51 EB B1 A9 02 00 00 00 0F EB B1 A9 02 00 00 
{275} normal block at 0x000002A9B1EB5350, 16 bytes long.
 Data: <&#208;b&#235;&#177;&#169;           > D0 62 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A9B1EB5AD0, 16 bytes long.
 Data: <&#168;b&#235;&#177;&#169;           > A8 62 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A9B1EB0D80, 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 0x000002A9B1EB5F30, 16 bytes long.
 Data: < b&#235;&#177;&#169;           > 80 62 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A9B1EB08A0, 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 0x000002A9B1EB5C60, 16 bytes long.
 Data: <&#200;a&#235;&#177;&#169;           > C8 61 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A9B1EB59E0, 16 bytes long.
 Data: <&#160;a&#235;&#177;&#169;           > A0 61 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A9B1EB5710, 16 bytes long.
 Data: <xa&#235;&#177;&#169;           > 78 61 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A9B1EB5E90, 16 bytes long.
 Data: <Pa&#235;&#177;&#169;           > 50 61 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A9B1EB5B70, 16 bytes long.
 Data: <(a&#235;&#177;&#169;           > 28 61 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A9B1EB57B0, 16 bytes long.
 Data: < a&#235;&#177;&#169;           > 00 61 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A9B1EB56C0, 16 bytes long.
 Data: < F&#235;&#177;&#169;           > 80 46 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A9B1EB4680, 40 bytes long.
 Data: <&#192;V&#235;&#177;&#169;   PK&#235;&#177;&#169;   > C0 56 EB B1 A9 02 00 00 50 4B EB B1 A9 02 00 00 
{261} normal block at 0x000002A9B1EB5A80, 16 bytes long.
 Data: <&#224;`&#235;&#177;&#169;           > E0 60 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A9B1EB5EE0, 16 bytes long.
 Data: <&#184;`&#235;&#177;&#169;           > B8 60 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A9B1EB05A0, 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 0x000002A9B1EB5580, 16 bytes long.
 Data: < `&#235;&#177;&#169;           > 90 60 EB B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A9B1EB6090, 992 bytes long.
 Data: < U&#235;&#177;&#169;   &#160; &#235;&#177;&#169;   > 80 55 EB B1 A9 02 00 00 A0 05 EB B1 A9 02 00 00 
{93} normal block at 0x000002A9B1EB09C0, 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 0x000002A9B1EADA90, 16 bytes long.
 Data: <  &#234;&#177;&#169;           > 00 01 EA B1 A9 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A9B1EA0100, 40 bytes long.
 Data: < &#218;&#234;&#177;&#169;   &#192;	&#235;&#177;&#169;   > 90 DA EA B1 A9 02 00 00 C0 09 EB B1 A9 02 00 00 
{70} normal block at 0x000002A9B1EAD810, 16 bytes long.
 Data: < &#234;K&#218;&#246;           > 80 EA 4B DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A9B1EADC20, 16 bytes long.
 Data: <@&#233;K&#218;&#246;           > 40 E9 4B DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A9B1EAD4F0, 16 bytes long.
 Data: <&#248;WH&#218;&#246;           > F8 57 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A9B1EADA40, 16 bytes long.
 Data: <&#216;WH&#218;&#246;           > D8 57 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A9B1EACFF0, 16 bytes long.
 Data: <P H&#218;&#246;           > 50 04 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A9B1EADBD0, 16 bytes long.
 Data: <0 H&#218;&#246;           > 30 04 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A9B1EAD950, 16 bytes long.
 Data: <&#224; H&#218;&#246;           > E0 02 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A9B1EACE10, 16 bytes long.
 Data: <  H&#218;&#246;           > 10 04 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A9B1EAD900, 16 bytes long.
 Data: <p H&#218;&#246;           > 70 04 48 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A9B1EAD2C0, 16 bytes long.
 Data: < &#192;F&#218;&#246;           > 18 C0 46 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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