Task 38582702

Name HIF2A_A29_A22_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8300_0
Workunit 31546972
Created 13 Dec 2025, 9:57:11 UTC
Sent 13 Dec 2025, 9:57:12 UTC
Report deadline 18 Dec 2025, 9:57:12 UTC
Received 13 Dec 2025, 12:19:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594998
Run time 2 hours 22 min 45 sec
CPU time 2 hours 25 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,038.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 524.54 MB
Peak swap size 12.71 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:58:39 (36516): wrapper (7.9.26016): starting
03:58:39 (36516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
03:58:40 (36516): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:58:40 (36516): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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
06:19:24 (36516): C:/Windows/system32/cmd.exe exited; CPU time 8700.390625
06:19:24 (36516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 243439313 bytes.
Dumping objects ->
{3835626} normal block at 0x0000020AFEE70F30, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835615} normal block at 0x0000020AFEFB4260, 32 bytes long.
 Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835604} normal block at 0x0000020AFEFB3F60, 32 bytes long.
 Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C 
{3835593} normal block at 0x0000020AFEFB3EA0, 32 bytes long.
 Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835582} normal block at 0x0000020AFEE71630, 48 bytes long.
 Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69 
{3835551} normal block at 0x0000020AFEE710F0, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835540} normal block at 0x0000020AFEFF8420, 180 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) : {3835537} normal block at 0x0000020AFD20ADC0, 8 bytes long.
 Data: <   &#253;    > 00 00 1C FD 0A 02 00 00 
{3834754} normal block at 0x0000020AFEFF7AC0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833995} normal block at 0x0000020AFD20A960, 8 bytes long.
 Data: < q&#252;&#254;    > 90 71 FC FE 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x0000020AFD2032B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000020AFD201400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x0000020AFD219750, 16 bytes long.
 Data: <x&#156;!&#253;            > 78 9C 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000020AFD219660, 16 bytes long.
 Data: <P&#156;!&#253;            > 50 9C 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000020AFD211C30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x0000020AFD219700, 16 bytes long.
 Data: <(&#156;!&#253;            > 28 9C 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000020AFD218E40, 16 bytes long.
 Data: < &#156;!&#253;            > 00 9C 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000020AFD2195C0, 16 bytes long.
 Data: <&#216;&#155;!&#253;            > D8 9B 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000020AFD218DA0, 16 bytes long.
 Data: <&#176;&#155;!&#253;            > B0 9B 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000020AFD2123A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x0000020AFD219570, 16 bytes long.
 Data: <&#248;) &#253;            > F8 29 20 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020AFD211D50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x0000020AFD218DF0, 16 bytes long.
 Data: <&#208;) &#253;            > D0 29 20 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020AFD219520, 16 bytes long.
 Data: <&#168;) &#253;            > A8 29 20 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020AFD219250, 16 bytes long.
 Data: < ) &#253;            > 80 29 20 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020AFD219020, 16 bytes long.
 Data: <X) &#253;            > 58 29 20 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020AFD218FD0, 16 bytes long.
 Data: <0) &#253;            > 30 29 20 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020AFD2196B0, 16 bytes long.
 Data: < ) &#253;            > 08 29 20 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020AFD211810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x0000020AFD2189E0, 16 bytes long.
 Data: <&#224;( &#253;            > E0 28 20 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020AFD2028E0, 320 bytes long.
 Data: <&#224;&#137;!&#253;      !&#253;    > E0 89 21 FD 0A 02 00 00 10 18 21 FD 0A 02 00 00 
{293} normal block at 0x0000020AFD2190C0, 16 bytes long.
 Data: < &#155;!&#253;            > 90 9B 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020AFD218F30, 16 bytes long.
 Data: <h&#155;!&#253;            > 68 9B 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020AFD210F70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x0000020AFD2198E0, 16 bytes long.
 Data: <@&#155;!&#253;            > 40 9B 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020AFD211BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x0000020AFD218F80, 16 bytes long.
 Data: < &#154;!&#253;            > 88 9A 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020AFD218D50, 16 bytes long.
 Data: <`&#154;!&#253;            > 60 9A 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020AFD2194D0, 16 bytes long.
 Data: <8&#154;!&#253;            > 38 9A 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020AFD2193E0, 16 bytes long.
 Data: < &#154;!&#253;            > 10 9A 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020AFD219840, 16 bytes long.
 Data: <&#232; !&#253;            > E8 99 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020AFD218D00, 16 bytes long.
 Data: <&#192; !&#253;            > C0 99 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020AFD2192F0, 16 bytes long.
 Data: <p!!&#253;            > 70 21 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020AFD212170, 40 bytes long.
 Data: <&#240;&#146;!&#253;    &#240; &#231;&#254;    > F0 92 21 FD 0A 02 00 00 F0 10 E7 FE 0A 02 00 00 
{279} normal block at 0x0000020AFD219430, 16 bytes long.
 Data: <&#160; !&#253;            > A0 99 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020AFD219390, 16 bytes long.
 Data: <x !&#253;            > 78 99 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020AFD211C90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x0000020AFD218B20, 16 bytes long.
 Data: <P !&#253;            > 50 99 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020AFD219950, 992 bytes long.
 Data: < &#139;!&#253;      !&#253;    > 20 8B 21 FD 0A 02 00 00 90 1C 21 FD 0A 02 00 00 
{111} normal block at 0x0000020AFD211270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x0000020AFD20A5A0, 16 bytes long.
 Data: <&#224;!!&#253;            > E0 21 21 FD 0A 02 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x0000020AFD2121E0, 40 bytes long.
 Data: <&#160;&#165; &#253;    p !&#253;    > A0 A5 20 FD 0A 02 00 00 70 12 21 FD 0A 02 00 00 
{88} normal block at 0x0000020AFD20A190, 16 bytes long.
 Data: < &#234;&#236;O&#247;           > 80 EA EC 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000020AFD20A0F0, 16 bytes long.
 Data: <@&#233;&#236;O&#247;           > 40 E9 EC 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020AFD209FB0, 16 bytes long.
 Data: <&#248;W&#233;O&#247;           > F8 57 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020AFD20A140, 16 bytes long.
 Data: <&#216;W&#233;O&#247;           > D8 57 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000020AFD20A870, 16 bytes long.
 Data: <P &#233;O&#247;           > 50 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000020AFD20AA00, 16 bytes long.
 Data: <0 &#233;O&#247;           > 30 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000020AFD20A780, 16 bytes long.
 Data: <&#224; &#233;O&#247;           > E0 02 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000020AFD20A730, 16 bytes long.
 Data: <  &#233;O&#247;           > 10 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000020AFD20A1E0, 16 bytes long.
 Data: <p &#233;O&#247;           > 70 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000020AFD20A320, 16 bytes long.
 Data: < &#192;&#231;O&#247;           > 18 C0 E7 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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