Task 38582005

Name HIF2A_A32_A06_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8936_0
Workunit 31546380
Created 12 Dec 2025, 18:58:56 UTC
Sent 12 Dec 2025, 18:58:59 UTC
Report deadline 17 Dec 2025, 18:58:59 UTC
Received 13 Dec 2025, 11:43:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625876
Run time 4 hours 7 min 36 sec
CPU time 4 hours 7 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 435.43 MB
Peak swap size 6.41 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:40:07 (30256): wrapper (7.9.26016): starting
08:40:07 (30256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
08:40:08 (30256): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:40:08 (30256): 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\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 'C:\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
12:43:20 (30256): C:/Windows/system32/cmd.exe exited; CPU time 14856.000000
12:43:20 (30256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 285384809 bytes.
Dumping objects ->
{3835524} normal block at 0x0000029A77B0ADE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x0000029A77B0A600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x0000029A77B0A130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x0000029A77B0A280, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000029A77B0A8A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x0000029A797C9830, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000029A77ADC5F0, 200 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) : {3835435} normal block at 0x0000029A77ADE4D0, 8 bytes long.
 Data: <  &#168;w&#154;   > 00 00 A8 77 9A 02 00 00 
{3834712} normal block at 0x0000029A77ADD4D0, 200 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 0x0000029A77ADE430, 8 bytes long.
 Data: <p&#193;&#176;w&#154;   > 70 C1 B0 77 9A 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000029A77AD1EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000029A77AD2710, 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 0x0000029A77AE7540, 16 bytes long.
 Data: <h &#174;w&#154;           > 68 7F AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000029A77AE7090, 16 bytes long.
 Data: <@ &#174;w&#154;           > 40 7F AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000029A77AE1190, 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 0x0000029A77AE7040, 16 bytes long.
 Data: <  &#174;w&#154;           > 18 7F AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000029A77AE73B0, 16 bytes long.
 Data: <&#240;~&#174;w&#154;           > F0 7E AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029A77AE6FF0, 16 bytes long.
 Data: <&#200;~&#174;w&#154;           > C8 7E AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029A77AE74A0, 16 bytes long.
 Data: <&#160;~&#174;w&#154;           > A0 7E AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029A77AE3080, 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 0x0000029A77AE7950, 16 bytes long.
 Data: <&#168;&#254;&#172;w&#154;           > A8 FE AC 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029A77AE1490, 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 0x0000029A77AE7630, 16 bytes long.
 Data: < &#254;&#172;w&#154;           > 80 FE AC 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029A77AE7A40, 16 bytes long.
 Data: <X&#254;&#172;w&#154;           > 58 FE AC 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029A77AE7450, 16 bytes long.
 Data: <0&#254;&#172;w&#154;           > 30 FE AC 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029A77AE6FA0, 16 bytes long.
 Data: < &#254;&#172;w&#154;           > 08 FE AC 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029A77AE77C0, 16 bytes long.
 Data: <&#224;&#253;&#172;w&#154;           > E0 FD AC 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029A77AE7AE0, 16 bytes long.
 Data: <&#184;&#253;&#172;w&#154;           > B8 FD AC 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029A77AE1130, 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 0x0000029A77AE6F50, 16 bytes long.
 Data: < &#253;&#172;w&#154;           > 90 FD AC 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029A77ACFD90, 320 bytes long.
 Data: <Po&#174;w&#154;   0 &#174;w&#154;   > 50 6F AE 77 9A 02 00 00 30 11 AE 77 9A 02 00 00 
{283} normal block at 0x0000029A77AE7BD0, 16 bytes long.
 Data: < ~&#174;w&#154;           > 80 7E AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029A77AE6F00, 16 bytes long.
 Data: <X~&#174;w&#154;           > 58 7E AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029A77AE0A70, 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 0x0000029A77AE6CD0, 16 bytes long.
 Data: <0~&#174;w&#154;           > 30 7E AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029A77AE0FB0, 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 0x0000029A77AE6EB0, 16 bytes long.
 Data: <x}&#174;w&#154;           > 78 7D AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029A77AE7B80, 16 bytes long.
 Data: <P}&#174;w&#154;           > 50 7D AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029A77AE7B30, 16 bytes long.
 Data: <(}&#174;w&#154;           > 28 7D AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029A77AE7770, 16 bytes long.
 Data: < }&#174;w&#154;           > 00 7D AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029A77AE71D0, 16 bytes long.
 Data: <&#216;|&#174;w&#154;           > D8 7C AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029A77AE6E60, 16 bytes long.
 Data: <&#176;|&#174;w&#154;           > B0 7C AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029A77AE6DC0, 16 bytes long.
 Data: < 4&#174;w&#154;           > 00 34 AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029A77AE3400, 40 bytes long.
 Data: <&#192;m&#174;w&#154;   0 |y&#154;   > C0 6D AE 77 9A 02 00 00 30 98 7C 79 9A 02 00 00 
{269} normal block at 0x0000029A77AE78B0, 16 bytes long.
 Data: < |&#174;w&#154;           > 90 7C AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029A77AE7270, 16 bytes long.
 Data: <h|&#174;w&#154;           > 68 7C AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029A77AE0DD0, 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 0x0000029A77AE79A0, 16 bytes long.
 Data: <@|&#174;w&#154;           > 40 7C AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029A77AE7C40, 992 bytes long.
 Data: <&#160;y&#174;w&#154;   &#208; &#174;w&#154;   > A0 79 AE 77 9A 02 00 00 D0 0D AE 77 9A 02 00 00 
{101} normal block at 0x0000029A77AE1250, 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 0x0000029A77ADEB10, 16 bytes long.
 Data: <&#240;0&#174;w&#154;           > F0 30 AE 77 9A 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000029A77AE30F0, 40 bytes long.
 Data: < &#235;&#173;w&#154;   P &#174;w&#154;   > 10 EB AD 77 9A 02 00 00 50 12 AE 77 9A 02 00 00 
{78} normal block at 0x0000029A77ADED90, 16 bytes long.
 Data: < &#234;-$&#246;           > 80 EA 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000029A77ADE2A0, 16 bytes long.
 Data: <@&#233;-$&#246;           > 40 E9 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000029A77ADEFC0, 16 bytes long.
 Data: <&#248;W*$&#246;           > F8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000029A77ADEE80, 16 bytes long.
 Data: <&#216;W*$&#246;           > D8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000029A77ADE480, 16 bytes long.
 Data: <P *$&#246;           > 50 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029A77ADEBB0, 16 bytes long.
 Data: <0 *$&#246;           > 30 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029A77ADE840, 16 bytes long.
 Data: <&#224; *$&#246;           > E0 02 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029A77ADE610, 16 bytes long.
 Data: <  *$&#246;           > 10 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029A77ADF1A0, 16 bytes long.
 Data: <p *$&#246;           > 70 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029A77ADE2F0, 16 bytes long.
 Data: < &#192;($&#246;           > 18 C0 28 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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