Task 38583619

Name HIF2A_A41_A19_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND9429_0
Workunit 31547708
Created 14 Dec 2025, 10:33:07 UTC
Sent 14 Dec 2025, 10:33:12 UTC
Report deadline 19 Dec 2025, 10:33:12 UTC
Received 14 Dec 2025, 13:03:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620287
Run time 2 hours 29 min 55 sec
CPU time 2 hours 22 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.07 MB
Peak swap size 6.64 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:34:28 (4308): wrapper (7.9.26016): starting
11:34:28 (4308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A19_0.pdb
QB_A41_A19_0.xml
QB_A41_A19_equil.pdb
QB_A41_A19.inpcrd
QB_A41_A19_input.yaml
QB_A41_A19_mdlambda.pdb
QB_A41_A19_min.pdb
QB_A41_A19_npt.pdb
QB_A41_A19.pdb
QB_A41_A19.prmtop
QB_A41_A19_sys.xml
QB_A41_A19_therm.pdb
run.bat
run.sh
11:34:29 (4308): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:34:29 (4308): 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 'G:\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 'G:\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
14:03:23 (4308): C:/Windows/system32/cmd.exe exited; CPU time 8549.890625
14:03:23 (4308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 165787051 bytes.
Dumping objects ->
{3835509} normal block at 0x000001D665BA5920, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835498} normal block at 0x000001D6679778E0, 32 bytes long.
 Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x000001D667977640, 32 bytes long.
 Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835476} normal block at 0x000001D667976800, 32 bytes long.
 Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835465} normal block at 0x000001D667976F20, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835434} normal block at 0x000001D665BA57D0, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835421} normal block at 0x000001D665B9E6E0, 8 bytes long.
 Data: <   f&#214;   > 00 00 07 66 D6 01 00 00 
{3833973} normal block at 0x000001D665B9E410, 8 bytes long.
 Data: <&#176;F g&#214;   > B0 46 98 67 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001D665B91490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D665B92D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001D665BA6290, 16 bytes long.
 Data: <xu&#186;e&#214;           > 78 75 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D665BA71E0, 16 bytes long.
 Data: <Pu&#186;e&#214;           > 50 75 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D665BA0B60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001D665BA7190, 16 bytes long.
 Data: <(u&#186;e&#214;           > 28 75 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D665BA6FB0, 16 bytes long.
 Data: < u&#186;e&#214;           > 00 75 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D665BA7140, 16 bytes long.
 Data: <&#216;t&#186;e&#214;           > D8 74 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D665BA6650, 16 bytes long.
 Data: <&#176;t&#186;e&#214;           > B0 74 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D665BA5D80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001D665BA6D30, 16 bytes long.
 Data: <8 &#185;e&#214;           > 38 05 B9 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D665BA0080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001D665BA6C90, 16 bytes long.
 Data: <  &#185;e&#214;           > 10 05 B9 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D665BA6AB0, 16 bytes long.
 Data: <&#232; &#185;e&#214;           > E8 04 B9 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D665BA6B00, 16 bytes long.
 Data: <&#192; &#185;e&#214;           > C0 04 B9 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D665BA6DD0, 16 bytes long.
 Data: <  &#185;e&#214;           > 98 04 B9 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D665BA6C40, 16 bytes long.
 Data: <p &#185;e&#214;           > 70 04 B9 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D665BA6D80, 16 bytes long.
 Data: <H &#185;e&#214;           > 48 04 B9 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D665BA0B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001D665BA6BF0, 16 bytes long.
 Data: <  &#185;e&#214;           > 20 04 B9 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D665B90420, 320 bytes long.
 Data: <&#240;k&#186;e&#214;     &#186;e&#214;   > F0 6B BA 65 D6 01 00 00 00 0B BA 65 D6 01 00 00 
{282} normal block at 0x000001D665BA6EC0, 16 bytes long.
 Data: < t&#186;e&#214;           > 90 74 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D665BA64C0, 16 bytes long.
 Data: <ht&#186;e&#214;           > 68 74 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D665BA07A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001D665BA7000, 16 bytes long.
 Data: <@t&#186;e&#214;           > 40 74 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D665BA0200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001D665BA6330, 16 bytes long.
 Data: < s&#186;e&#214;           > 88 73 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D665BA6E70, 16 bytes long.
 Data: <`s&#186;e&#214;           > 60 73 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D665BA6F60, 16 bytes long.
 Data: <8s&#186;e&#214;           > 38 73 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D665BA62E0, 16 bytes long.
 Data: < s&#186;e&#214;           > 10 73 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D665BA6470, 16 bytes long.
 Data: <&#232;r&#186;e&#214;           > E8 72 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D665BA70F0, 16 bytes long.
 Data: <&#192;r&#186;e&#214;           > C0 72 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D665BA6BA0, 16 bytes long.
 Data: <&#224;Z&#186;e&#214;           > E0 5A BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D665BA5AE0, 40 bytes long.
 Data: <&#160;k&#186;e&#214;   &#208;W&#186;e&#214;   > A0 6B BA 65 D6 01 00 00 D0 57 BA 65 D6 01 00 00 
{268} normal block at 0x000001D665BA6E20, 16 bytes long.
 Data: <&#160;r&#186;e&#214;           > A0 72 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D665BA6600, 16 bytes long.
 Data: <xr&#186;e&#214;           > 78 72 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D665BA0AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001D665BA6A60, 16 bytes long.
 Data: <Pr&#186;e&#214;           > 50 72 BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D665BA7250, 992 bytes long.
 Data: <`j&#186;e&#214;   &#160; &#186;e&#214;   > 60 6A BA 65 D6 01 00 00 A0 0A BA 65 D6 01 00 00 
{100} normal block at 0x000001D665BA04A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001D665B9E5A0, 16 bytes long.
 Data: < ]&#186;e&#214;           > 10 5D BA 65 D6 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001D665BA5D10, 40 bytes long.
 Data: <&#160;&#229;&#185;e&#214;   &#160; &#186;e&#214;   > A0 E5 B9 65 D6 01 00 00 A0 04 BA 65 D6 01 00 00 
{77} normal block at 0x000001D665B9E1E0, 16 bytes long.
 Data: < &#234;&#216;.&#247;           > 80 EA D8 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D665B9E910, 16 bytes long.
 Data: <@&#233;&#216;.&#247;           > 40 E9 D8 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D665B9E820, 16 bytes long.
 Data: <&#248;W&#213;.&#247;           > F8 57 D5 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D665B9E870, 16 bytes long.
 Data: <&#216;W&#213;.&#247;           > D8 57 D5 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D665B9DBF0, 16 bytes long.
 Data: <P &#213;.&#247;           > 50 04 D5 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D665B9DE20, 16 bytes long.
 Data: <0 &#213;.&#247;           > 30 04 D5 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D665B9E2D0, 16 bytes long.
 Data: <&#224; &#213;.&#247;           > E0 02 D5 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D665B9E7D0, 16 bytes long.
 Data: <  &#213;.&#247;           > 10 04 D5 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D665B9E050, 16 bytes long.
 Data: <p &#213;.&#247;           > 70 04 D5 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D665B9E3C0, 16 bytes long.
 Data: < &#192;&#211;.&#247;           > 18 C0 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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