Task 38583181

Name HIF2A_A34_A38_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1329_0
Workunit 31547357
Created 13 Dec 2025, 21:40:30 UTC
Sent 13 Dec 2025, 21:40:35 UTC
Report deadline 18 Dec 2025, 21:40:35 UTC
Received 14 Dec 2025, 4:20:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643181
Run time 2 hours 34 min 19 sec
CPU time 2 hours 34 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 34,104.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.52 MB
Peak swap size 9.63 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
02:48:14 (4084): wrapper (7.9.26016): starting
02:48:14 (4084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A38_0.pdb
QB_A34_A38_0.xml
QB_A34_A38_equil.pdb
QB_A34_A38.inpcrd
QB_A34_A38_input.yaml
QB_A34_A38_mdlambda.pdb
QB_A34_A38_min.pdb
QB_A34_A38_npt.pdb
QB_A34_A38.pdb
QB_A34_A38.prmtop
QB_A34_A38_sys.xml
QB_A34_A38_therm.pdb
run.bat
run.sh
02:48:15 (4084): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:48:15 (4084): 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 'X:\BOINC_DATA\02_9122\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 'X:\BOINC_DATA\02_9122\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
05:19:52 (4084): C:/Windows/system32/cmd.exe exited; CPU time 9259.406250
05:19:52 (4084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 165000225 bytes.
Dumping objects ->
{3835652} normal block at 0x0000026679E87D80, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x0000026679E88250, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835630} normal block at 0x0000026679E881E0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835619} normal block at 0x0000026679E87FB0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835608} normal block at 0x0000026679E88090, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835577} normal block at 0x000002667BC7A810, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835566} normal block at 0x000002667BC8BCF0, 195 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) : {3835563} normal block at 0x0000026679E7C550, 8 bytes long.
 Data: <  &#163;{f   > 00 00 A3 7B 66 02 00 00 
{3834737} normal block at 0x000002667BC8BBF0, 195 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 0x0000026679E7CD70, 8 bytes long.
 Data: <&#192;m&#205;{f   > C0 6D CD 7B 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026679E71190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026679E72F00, 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 0x0000026679E87820, 16 bytes long.
 Data: < &#135;&#232;yf           > 88 87 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026679E86F10, 16 bytes long.
 Data: <`&#135;&#232;yf           > 60 87 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026679E81230, 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 0x0000026679E87280, 16 bytes long.
 Data: <8&#135;&#232;yf           > 38 87 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026679E86EC0, 16 bytes long.
 Data: < &#135;&#232;yf           > 10 87 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026679E86E70, 16 bytes long.
 Data: <&#232;&#134;&#232;yf           > E8 86 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026679E877D0, 16 bytes long.
 Data: <&#192;&#134;&#232;yf           > C0 86 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026679E87DF0, 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 0x0000026679E87640, 16 bytes long.
 Data: <&#248;&#245;&#230;yf           > F8 F5 E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026679E81D10, 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 0x0000026679E87410, 16 bytes long.
 Data: <&#208;&#245;&#230;yf           > D0 F5 E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026679E87500, 16 bytes long.
 Data: <&#168;&#245;&#230;yf           > A8 F5 E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026679E871E0, 16 bytes long.
 Data: < &#245;&#230;yf           > 80 F5 E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026679E87050, 16 bytes long.
 Data: <X&#245;&#230;yf           > 58 F5 E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026679E86E20, 16 bytes long.
 Data: <0&#245;&#230;yf           > 30 F5 E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026679E870A0, 16 bytes long.
 Data: < &#245;&#230;yf           > 08 F5 E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026679E81C50, 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 0x0000026679E87190, 16 bytes long.
 Data: <&#224;&#244;&#230;yf           > E0 F4 E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026679E6F4E0, 320 bytes long.
 Data: < q&#232;yf   P &#232;yf   > 90 71 E8 79 66 02 00 00 50 1C E8 79 66 02 00 00 
{275} normal block at 0x0000026679E86DD0, 16 bytes long.
 Data: <&#160;&#134;&#232;yf           > A0 86 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026679E875A0, 16 bytes long.
 Data: <x&#134;&#232;yf           > 78 86 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026679E81710, 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 0x0000026679E87A00, 16 bytes long.
 Data: <P&#134;&#232;yf           > 50 86 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026679E811D0, 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 0x0000026679E86D80, 16 bytes long.
 Data: < &#133;&#232;yf           > 98 85 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026679E87780, 16 bytes long.
 Data: <p&#133;&#232;yf           > 70 85 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026679E873C0, 16 bytes long.
 Data: <H&#133;&#232;yf           > 48 85 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026679E86D30, 16 bytes long.
 Data: < &#133;&#232;yf           > 20 85 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026679E874B0, 16 bytes long.
 Data: <&#248;&#132;&#232;yf           > F8 84 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026679E87AA0, 16 bytes long.
 Data: <&#208;&#132;&#232;yf           > D0 84 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026679E879B0, 16 bytes long.
 Data: <0&#131;&#232;yf           > 30 83 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026679E88330, 40 bytes long.
 Data: <&#176;y&#232;yf    &#168;&#199;{f   > B0 79 E8 79 66 02 00 00 10 A8 C7 7B 66 02 00 00 
{261} normal block at 0x0000026679E87910, 16 bytes long.
 Data: <&#176;&#132;&#232;yf           > B0 84 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026679E87B90, 16 bytes long.
 Data: < &#132;&#232;yf           > 88 84 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026679E81410, 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 0x0000026679E87550, 16 bytes long.
 Data: <`&#132;&#232;yf           > 60 84 E8 79 66 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026679E88460, 992 bytes long.
 Data: <Pu&#232;yf     &#232;yf   > 50 75 E8 79 66 02 00 00 10 14 E8 79 66 02 00 00 
{93} normal block at 0x0000026679E81CB0, 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 0x0000026679E7CAA0, 16 bytes long.
 Data: <@&#219;&#230;yf           > 40 DB E6 79 66 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000026679E6DB40, 40 bytes long.
 Data: <&#160;&#202;&#231;yf   &#176; &#232;yf   > A0 CA E7 79 66 02 00 00 B0 1C E8 79 66 02 00 00 
{70} normal block at 0x0000026679E7CD20, 16 bytes long.
 Data: < &#234; &#202;&#247;           > 80 EA 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026679E7CB40, 16 bytes long.
 Data: <@&#233; &#202;&#247;           > 40 E9 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026679E7CE10, 16 bytes long.
 Data: <&#248;W~&#202;&#247;           > F8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026679E7C4B0, 16 bytes long.
 Data: <&#216;W~&#202;&#247;           > D8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026679E7C780, 16 bytes long.
 Data: <P ~&#202;&#247;           > 50 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026679E7BFB0, 16 bytes long.
 Data: <0 ~&#202;&#247;           > 30 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026679E7CA50, 16 bytes long.
 Data: <&#224; ~&#202;&#247;           > E0 02 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026679E7C140, 16 bytes long.
 Data: <  ~&#202;&#247;           > 10 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026679E7BEC0, 16 bytes long.
 Data: <p ~&#202;&#247;           > 70 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026679E7C2D0, 16 bytes long.
 Data: < &#192;|&#202;&#247;           > 18 C0 7C CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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