Task 38582655

Name HIF2A_A33_A02_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND6542_0
Workunit 31546934
Created 13 Dec 2025, 9:02:45 UTC
Sent 13 Dec 2025, 9:02:46 UTC
Report deadline 18 Dec 2025, 9:02:46 UTC
Received 13 Dec 2025, 12:21:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627320
Run time 3 hours 18 min 58 sec
CPU time 4 hours 1 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,969.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.00 MB
Peak swap size 24.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:04:41 (8860): wrapper (7.9.26016): starting
01:04:41 (8860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02_equil.pdb
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02_mdlambda.pdb
QB_A33_A02_min.pdb
QB_A33_A02_npt.pdb
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
QB_A33_A02_therm.pdb
run.bat
run.sh
01:04:42 (8860): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:04:42 (8860): 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 'U:\ProgramData\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 'U:\ProgramData\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
04:21:00 (8860): C:/Windows/system32/cmd.exe exited; CPU time 14501.203125
04:21:00 (8860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 224169052 bytes.
Dumping objects ->
{3835246} normal block at 0x0000020B28D1ACC0, 48 bytes long.
 Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000020B28D1A550, 48 bytes long.
 Data: <HOME=U:\ProgramD> 48 4F 4D 45 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000020B28D1AD30, 48 bytes long.
 Data: <TMP=U:\ProgramDa> 54 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x0000020B28D1AC50, 48 bytes long.
 Data: <TEMP=U:\ProgramD> 54 45 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000020B28D1ABE0, 48 bytes long.
 Data: <TMPDIR=U:\Progra> 54 4D 50 44 49 52 3D 55 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000020B2AC4B510, 64 bytes long.
 Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000020B2AC5E910, 85 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) : {3835157} normal block at 0x0000020B28CEE850, 8 bytes long.
 Data: <  E)    > 00 00 45 29 0B 02 00 00 
{3834555} normal block at 0x0000020B2AC5EF50, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x0000020B28CEE670, 8 bytes long.
 Data: <pe&#202;*    > 70 65 CA 2A 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000020B28CE1810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020B28CE27E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000020B28CF7D50, 16 bytes long.
 Data: <&#232; &#207;(            > E8 80 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020B28CF7760, 16 bytes long.
 Data: <&#192; &#207;(            > C0 80 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020B28CF0E60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000020B28CF7710, 16 bytes long.
 Data: <  &#207;(            > 98 80 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020B28CF7580, 16 bytes long.
 Data: <p &#207;(            > 70 80 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020B28CF7670, 16 bytes long.
 Data: <H &#207;(            > 48 80 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020B28CF7170, 16 bytes long.
 Data: <  &#207;(            > 20 80 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020B28CF3340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000020B28CF7B70, 16 bytes long.
 Data: <8 &#206;(            > 38 0B CE 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020B28CF0DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000020B28CF72B0, 16 bytes long.
 Data: <  &#206;(            > 10 0B CE 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020B28CF7AD0, 16 bytes long.
 Data: <&#232; &#206;(            > E8 0A CE 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020B28CF7B20, 16 bytes long.
 Data: <&#192; &#206;(            > C0 0A CE 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B28CF6F40, 16 bytes long.
 Data: <  &#206;(            > 98 0A CE 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020B28CF73A0, 16 bytes long.
 Data: <p &#206;(            > 70 0A CE 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020B28CF7300, 16 bytes long.
 Data: <H &#206;(            > 48 0A CE 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B28CF16A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000020B28CF6E00, 16 bytes long.
 Data: <  &#206;(            > 20 0A CE 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020B28CE0A20, 320 bytes long.
 Data: < n&#207;(    &#160; &#207;(    > 00 6E CF 28 0B 02 00 00 A0 16 CF 28 0B 02 00 00 
{283} normal block at 0x0000020B28CF7990, 16 bytes long.
 Data: <  &#207;(            > 00 80 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020B28CF7120, 16 bytes long.
 Data: <&#216; &#207;(            > D8 7F CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B28CF1880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000020B28CF7800, 16 bytes long.
 Data: <&#176; &#207;(            > B0 7F CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B28CF0CE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000020B28CF76C0, 16 bytes long.
 Data: <&#248;~&#207;(            > F8 7E CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020B28CF7C60, 16 bytes long.
 Data: <&#208;~&#207;(            > D0 7E CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B28CF7210, 16 bytes long.
 Data: <&#168;~&#207;(            > A8 7E CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020B28CF78F0, 16 bytes long.
 Data: < ~&#207;(            > 80 7E CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B28CF6FE0, 16 bytes long.
 Data: <X~&#207;(            > 58 7E CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B28CF7BC0, 16 bytes long.
 Data: <0~&#207;(            > 30 7E CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B28CF75D0, 16 bytes long.
 Data: <`2&#207;(            > 60 32 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020B28CF3260, 40 bytes long.
 Data: <&#208;u&#207;(     &#181;&#196;*    > D0 75 CF 28 0B 02 00 00 10 B5 C4 2A 0B 02 00 00 
{269} normal block at 0x0000020B28CF7A80, 16 bytes long.
 Data: < ~&#207;(            > 10 7E CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B28CF7D00, 16 bytes long.
 Data: <&#232;}&#207;(            > E8 7D CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020B28CF10A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000020B28CF7940, 16 bytes long.
 Data: <&#192;}&#207;(            > C0 7D CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B28CF7DC0, 992 bytes long.
 Data: <@y&#207;(    &#160; &#207;(    > 40 79 CF 28 0B 02 00 00 A0 10 CF 28 0B 02 00 00 
{101} normal block at 0x0000020B28CF1160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000020B28CEEF30, 16 bytes long.
 Data: < 1&#207;(            > 80 31 CF 28 0B 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000020B28CF3180, 40 bytes long.
 Data: <0&#239;&#206;(    ` &#207;(    > 30 EF CE 28 0B 02 00 00 60 11 CF 28 0B 02 00 00 
{78} normal block at 0x0000020B28CEE3A0, 16 bytes long.
 Data: < &#234;&#195;&#162;&#246;           > 80 EA C3 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020B28CEE8F0, 16 bytes long.
 Data: <@&#233;&#195;&#162;&#246;           > 40 E9 C3 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020B28CEEDA0, 16 bytes long.
 Data: <&#248;W&#192;&#162;&#246;           > F8 57 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020B28CEE940, 16 bytes long.
 Data: <&#216;W&#192;&#162;&#246;           > D8 57 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020B28CEF250, 16 bytes long.
 Data: <P &#192;&#162;&#246;           > 50 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020B28CEE620, 16 bytes long.
 Data: <0 &#192;&#162;&#246;           > 30 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020B28CEEBC0, 16 bytes long.
 Data: <&#224; &#192;&#162;&#246;           > E0 02 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020B28CEEC60, 16 bytes long.
 Data: <  &#192;&#162;&#246;           > 10 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020B28CEF070, 16 bytes long.
 Data: <p &#192;&#162;&#246;           > 70 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020B28CEEB70, 16 bytes long.
 Data: < &#192;&#190;&#162;&#246;           > 18 C0 BE A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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