Task 38582086

Name HIF2A_A21_A08_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND3000_0
Workunit 31546454
Created 12 Dec 2025, 20:48:53 UTC
Sent 12 Dec 2025, 20:48:57 UTC
Report deadline 17 Dec 2025, 20:48:57 UTC
Received 13 Dec 2025, 1:46:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647677
Run time 3 hours 6 min 43 sec
CPU time 3 hours 6 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,727.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.11 MB
Peak swap size 9.55 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:40:38 (13064): wrapper (7.9.26016): starting
23:40:38 (13064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
23:40:39 (13064): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:40:39 (13064): 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\22\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\22\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
02:46:04 (13064): C:/Windows/system32/cmd.exe exited; CPU time 11203.250000
02:46:04 (13064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 166069261 bytes.
Dumping objects ->
{3835287} normal block at 0x000001DE9A5BD650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001DE98974A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001DE98974920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x000001DE98974DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001DE98974D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x000001DE9A609380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835199} normal block at 0x000001DE9896D800, 8 bytes long.
 Data: <  &#147; &#222;   > 00 00 93 98 DE 01 00 00 
{3833957} normal block at 0x000001DE9896DA80, 8 bytes long.
 Data: <`&#213;&#149; &#222;   > 60 D5 95 98 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DE98960A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE98962220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DE989758A0, 16 bytes long.
 Data: <&#232;e&#151; &#222;           > E8 65 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DE989757B0, 16 bytes long.
 Data: <&#192;e&#151; &#222;           > C0 65 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE98971250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DE98975670, 16 bytes long.
 Data: < e&#151; &#222;           > 98 65 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE98975EE0, 16 bytes long.
 Data: <pe&#151; &#222;           > 70 65 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE98975620, 16 bytes long.
 Data: <He&#151; &#222;           > 48 65 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE98975E90, 16 bytes long.
 Data: < e&#151; &#222;           > 20 65 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE989748B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DE98975710, 16 bytes long.
 Data: < &#179;&#149; &#222;           > 18 B3 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE98971370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DE989758F0, 16 bytes long.
 Data: <&#240;&#178;&#149; &#222;           > F0 B2 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE98975AD0, 16 bytes long.
 Data: <&#200;&#178;&#149; &#222;           > C8 B2 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE98975DA0, 16 bytes long.
 Data: <&#160;&#178;&#149; &#222;           > A0 B2 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE98975D50, 16 bytes long.
 Data: <x&#178;&#149; &#222;           > 78 B2 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE98975BC0, 16 bytes long.
 Data: <P&#178;&#149; &#222;           > 50 B2 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE989756C0, 16 bytes long.
 Data: <(&#178;&#149; &#222;           > 28 B2 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE98971430, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DE98975490, 16 bytes long.
 Data: < &#178;&#149; &#222;           > 00 B2 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE9895B200, 320 bytes long.
 Data: < T&#151; &#222;   0 &#151; &#222;   > 90 54 97 98 DE 01 00 00 30 14 97 98 DE 01 00 00 
{274} normal block at 0x000001DE98975C10, 16 bytes long.
 Data: < e&#151; &#222;           > 00 65 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DE98975850, 16 bytes long.
 Data: <&#216;d&#151; &#222;           > D8 64 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE98970B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DE98975440, 16 bytes long.
 Data: <&#176;d&#151; &#222;           > B0 64 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE98970A70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DE98975530, 16 bytes long.
 Data: <&#248;c&#151; &#222;           > F8 63 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DE98975800, 16 bytes long.
 Data: <&#208;c&#151; &#222;           > D0 63 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE989754E0, 16 bytes long.
 Data: <&#168;c&#151; &#222;           > A8 63 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE989755D0, 16 bytes long.
 Data: < c&#151; &#222;           > 80 63 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE98975760, 16 bytes long.
 Data: <Xc&#151; &#222;           > 58 63 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE98975F80, 16 bytes long.
 Data: <0c&#151; &#222;           > 30 63 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DE98975E40, 16 bytes long.
 Data: <&#208;G&#151; &#222;           > D0 47 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE989747D0, 40 bytes long.
 Data: <@^&#151; &#222;    &#147;`&#154;&#222;   > 40 5E 97 98 DE 01 00 00 80 93 60 9A DE 01 00 00 
{260} normal block at 0x000001DE98975CB0, 16 bytes long.
 Data: < c&#151; &#222;           > 10 63 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DE98975A80, 16 bytes long.
 Data: <&#232;b&#151; &#222;           > E8 62 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE98970E90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DE98975B70, 16 bytes long.
 Data: <&#192;b&#151; &#222;           > C0 62 97 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DE989762C0, 992 bytes long.
 Data: <p[&#151; &#222;     &#151; &#222;   > 70 5B 97 98 DE 01 00 00 90 0E 97 98 DE 01 00 00 
{92} normal block at 0x000001DE989709B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DE9896DD00, 16 bytes long.
 Data: < &#218;&#149; &#222;           > 20 DA 95 98 DE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DE9895DA20, 40 bytes long.
 Data: < &#221;&#150; &#222;   &#176;	&#151; &#222;   > 00 DD 96 98 DE 01 00 00 B0 09 97 98 DE 01 00 00 
{69} normal block at 0x000001DE9896D490, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 15 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DE9896D170, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 15 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE9896D3F0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE9896D710, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE9896D2B0, 16 bytes long.
 Data: <P   &#247;           > 50 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE9896DD50, 16 bytes long.
 Data: <0   &#247;           > 30 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE9896DCB0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE9896D940, 16 bytes long.
 Data: <    &#247;           > 10 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DE9896D440, 16 bytes long.
 Data: <p   &#247;           > 70 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE9896D760, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 10 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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