Task 38584342

Name HIF2A_A05_A35_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND4104_1
Workunit 31545841
Created 17 Dec 2025, 10:44:34 UTC
Sent 17 Dec 2025, 10:44:47 UTC
Report deadline 22 Dec 2025, 10:44:47 UTC
Received 18 Dec 2025, 2:03:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 2 hours 58 min 59 sec
CPU time 2 hours 55 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.92 MB
Peak swap size 8.02 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:04:30 (16296): wrapper (7.9.26016): starting
00:04:30 (16296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35_equil.pdb
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35_mdlambda.pdb
QB_A05_A35_min.pdb
QB_A05_A35_npt.pdb
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
QB_A05_A35_therm.pdb
run.bat
run.sh
00:04:31 (16296): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:04:31 (16296): 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 'C:\ProgramData\BOINC\slots\3\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 'C:\ProgramData\BOINC\slots\3\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
03:02:34 (16296): C:/Windows/system32/cmd.exe exited; CPU time 10516.437500
03:02:34 (16296): 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: 308503275 bytes.
Dumping objects ->
{3835342} normal block at 0x000001E7FD63CB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000001E7FD63C490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001E7FD63CCE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x000001E7FD63C8F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001E7FB944B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x000001E7FD68B420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001E7FD69BF40, 100 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) : {3835253} normal block at 0x000001E7FB93DB50, 8 bytes long.
 Data: <  &#211;&#251;&#231;   > 00 00 D3 FB E7 01 00 00 
{3834590} normal block at 0x000001E7FD69C080, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001E7FB93DB00, 8 bytes long.
 Data: <&#208;&#213;&#146;&#251;&#231;   > D0 D5 92 FB E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E7FB931140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E7FB9320E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001E7FB945C80, 16 bytes long.
 Data: < f&#148;&#251;&#231;           > 08 66 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E7FB9454B0, 16 bytes long.
 Data: <&#224;e&#148;&#251;&#231;           > E0 65 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E7FB940A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001E7FB945460, 16 bytes long.
 Data: <&#184;e&#148;&#251;&#231;           > B8 65 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E7FB945DC0, 16 bytes long.
 Data: < e&#148;&#251;&#231;           > 90 65 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E7FB945730, 16 bytes long.
 Data: <he&#148;&#251;&#231;           > 68 65 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E7FB946220, 16 bytes long.
 Data: <@e&#148;&#251;&#231;           > 40 65 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E7FB944DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001E7FB9453C0, 16 bytes long.
 Data: <  &#147;&#251;&#231;           > 08 06 93 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E7FB9410F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001E7FB945FA0, 16 bytes long.
 Data: <&#224; &#147;&#251;&#231;           > E0 05 93 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E7FB945F00, 16 bytes long.
 Data: <&#184; &#147;&#251;&#231;           > B8 05 93 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E7FB946130, 16 bytes long.
 Data: <  &#147;&#251;&#231;           > 90 05 93 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E7FB945410, 16 bytes long.
 Data: <h &#147;&#251;&#231;           > 68 05 93 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E7FB945A50, 16 bytes long.
 Data: <@ &#147;&#251;&#231;           > 40 05 93 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E7FB9459B0, 16 bytes long.
 Data: <  &#147;&#251;&#231;           > 18 05 93 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E7FB941210, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x000001E7FB945EB0, 16 bytes long.
 Data: <&#240; &#147;&#251;&#231;           > F0 04 93 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E7FB9304F0, 320 bytes long.
 Data: <&#176;^&#148;&#251;&#231;     &#148;&#251;&#231;   > B0 5E 94 FB E7 01 00 00 10 12 94 FB E7 01 00 00 
{272} normal block at 0x000001E7FB9458C0, 16 bytes long.
 Data: < e&#148;&#251;&#231;           > 20 65 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E7FB9456E0, 16 bytes long.
 Data: <&#248;d&#148;&#251;&#231;           > F8 64 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E7FB9407F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001E7FB946270, 16 bytes long.
 Data: <&#208;d&#148;&#251;&#231;           > D0 64 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E7FB940F70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001E7FB945D20, 16 bytes long.
 Data: < d&#148;&#251;&#231;           > 18 64 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E7FB945B40, 16 bytes long.
 Data: <&#240;c&#148;&#251;&#231;           > F0 63 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E7FB945780, 16 bytes long.
 Data: <&#200;c&#148;&#251;&#231;           > C8 63 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E7FB945AA0, 16 bytes long.
 Data: <&#160;c&#148;&#251;&#231;           > A0 63 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E7FB945690, 16 bytes long.
 Data: <xc&#148;&#251;&#231;           > 78 63 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E7FB945AF0, 16 bytes long.
 Data: <Pc&#148;&#251;&#231;           > 50 63 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E7FB945370, 16 bytes long.
 Data: <&#240;G&#148;&#251;&#231;           > F0 47 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E7FB9447F0, 40 bytes long.
 Data: <pS&#148;&#251;&#231;    &#180;h&#253;&#231;   > 70 53 94 FB E7 01 00 00 20 B4 68 FD E7 01 00 00 
{258} normal block at 0x000001E7FB9455F0, 16 bytes long.
 Data: <0c&#148;&#251;&#231;           > 30 63 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E7FB945320, 16 bytes long.
 Data: < c&#148;&#251;&#231;           > 08 63 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E7FB941690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001E7FB945FF0, 16 bytes long.
 Data: <&#224;b&#148;&#251;&#231;           > E0 62 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E7FB9462E0, 992 bytes long.
 Data: <&#240;_&#148;&#251;&#231;     &#148;&#251;&#231;   > F0 5F 94 FB E7 01 00 00 90 16 94 FB E7 01 00 00 
{90} normal block at 0x000001E7FB941090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001E7FB93DD80, 16 bytes long.
 Data: < G&#148;&#251;&#231;           > 10 47 94 FB E7 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001E7FB944710, 40 bytes long.
 Data: < &#221;&#147;&#251;&#231;     &#148;&#251;&#231;   > 80 DD 93 FB E7 01 00 00 90 10 94 FB E7 01 00 00 
{67} normal block at 0x000001E7FB93D150, 16 bytes long.
 Data: < &#234;&#178;(&#247;           > 80 EA B2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E7FB93DCE0, 16 bytes long.
 Data: <@&#233;&#178;(&#247;           > 40 E9 B2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E7FB93DA60, 16 bytes long.
 Data: <&#248;W&#175;(&#247;           > F8 57 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E7FB93DA10, 16 bytes long.
 Data: <&#216;W&#175;(&#247;           > D8 57 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E7FB93D060, 16 bytes long.
 Data: <P &#175;(&#247;           > 50 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E7FB93DC40, 16 bytes long.
 Data: <0 &#175;(&#247;           > 30 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E7FB93D3D0, 16 bytes long.
 Data: <&#224; &#175;(&#247;           > E0 02 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E7FB93D830, 16 bytes long.
 Data: <  &#175;(&#247;           > 10 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E7FB93D920, 16 bytes long.
 Data: <p &#175;(&#247;           > 70 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E7FB93D8D0, 16 bytes long.
 Data: < &#192;&#173;(&#247;           > 18 C0 AD 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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