Task 38582587

Name HIF2A_A05_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9395_0
Workunit 31546880
Created 13 Dec 2025, 7:43:46 UTC
Sent 13 Dec 2025, 7:43:56 UTC
Report deadline 18 Dec 2025, 7:43:56 UTC
Received 13 Dec 2025, 12:55:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 3 hours 54 min 20 sec
CPU time 3 hours 43 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.74 MB
Peak swap size 12.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:01:28 (18644): wrapper (7.9.26016): starting
01:01:28 (18644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12_equil.pdb
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12_mdlambda.pdb
QB_A05_A12_min.pdb
QB_A05_A12_npt.pdb
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
QB_A05_A12_therm.pdb
run.bat
run.sh
01:01:29 (18644): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:01:29 (18644): 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
04:54:54 (18644): C:/Windows/system32/cmd.exe exited; CPU time 13439.328125
04:54:54 (18644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 233343519 bytes.
Dumping objects ->
{3835310} normal block at 0x00000279F5A9F3C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x00000279F5A9FE40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x00000279F5A9F970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x00000279F3D34DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x00000279F3D34D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x00000279F5B16E50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000279F5B2E9D0, 102 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) : {3835221} normal block at 0x00000279F3D2DA60, 8 bytes long.
 Data: <   &#244;y   > 00 00 1D F4 79 02 00 00 
{3834573} normal block at 0x00000279F5B2F160, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000279F3D2DA10, 8 bytes long.
 Data: < &#215;&#209;&#243;y   > 90 D7 D1 F3 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000279F3D20CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000279F3D22280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000279F3D361B0, 16 bytes long.
 Data: <&#216;k&#211;&#243;y           > D8 6B D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000279F3D35DA0, 16 bytes long.
 Data: <&#176;k&#211;&#243;y           > B0 6B D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000279F3D310C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000279F3D36160, 16 bytes long.
 Data: < k&#211;&#243;y           > 88 6B D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000279F3D36110, 16 bytes long.
 Data: <`k&#211;&#243;y           > 60 6B D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000279F3D360C0, 16 bytes long.
 Data: <8k&#211;&#243;y           > 38 6B D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000279F3D35D00, 16 bytes long.
 Data: < k&#211;&#243;y           > 10 6B D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000279F3D35060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000279F3D35B20, 16 bytes long.
 Data: <&#200;&#242;&#209;&#243;y           > C8 F2 D1 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000279F3D31AE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000279F3D35990, 16 bytes long.
 Data: <&#160;&#242;&#209;&#243;y           > A0 F2 D1 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000279F3D35AD0, 16 bytes long.
 Data: <x&#242;&#209;&#243;y           > 78 F2 D1 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000279F3D36070, 16 bytes long.
 Data: <P&#242;&#209;&#243;y           > 50 F2 D1 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000279F3D35A30, 16 bytes long.
 Data: <(&#242;&#209;&#243;y           > 28 F2 D1 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000279F3D35940, 16 bytes long.
 Data: < &#242;&#209;&#243;y           > 00 F2 D1 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000279F3D365C0, 16 bytes long.
 Data: <&#216;&#241;&#209;&#243;y           > D8 F1 D1 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000279F3D31A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000279F3D36520, 16 bytes long.
 Data: <&#176;&#241;&#209;&#243;y           > B0 F1 D1 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000279F3D1F1B0, 320 bytes long.
 Data: < e&#211;&#243;y     &#211;&#243;y   > 20 65 D3 F3 79 02 00 00 80 1A D3 F3 79 02 00 00 
{275} normal block at 0x00000279F3D35FD0, 16 bytes long.
 Data: <&#240;j&#211;&#243;y           > F0 6A D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000279F3D35EE0, 16 bytes long.
 Data: <&#200;j&#211;&#243;y           > C8 6A D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000279F3D31660, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000279F3D359E0, 16 bytes long.
 Data: <&#160;j&#211;&#243;y           > A0 6A D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000279F3D31A20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000279F3D35F80, 16 bytes long.
 Data: <&#232;i&#211;&#243;y           > E8 69 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000279F3D35E40, 16 bytes long.
 Data: <&#192;i&#211;&#243;y           > C0 69 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000279F3D35A80, 16 bytes long.
 Data: < i&#211;&#243;y           > 98 69 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000279F3D35D50, 16 bytes long.
 Data: <pi&#211;&#243;y           > 70 69 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000279F3D36570, 16 bytes long.
 Data: <Hi&#211;&#243;y           > 48 69 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000279F3D36020, 16 bytes long.
 Data: < i&#211;&#243;y           > 20 69 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000279F3D35E90, 16 bytes long.
 Data: < R&#211;&#243;y           > 90 52 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000279F3D35290, 40 bytes long.
 Data: < ^&#211;&#243;y   Pn&#177;&#245;y   > 90 5E D3 F3 79 02 00 00 50 6E B1 F5 79 02 00 00 
{261} normal block at 0x00000279F3D363E0, 16 bytes long.
 Data: < i&#211;&#243;y           > 00 69 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000279F3D358F0, 16 bytes long.
 Data: <&#216;h&#211;&#243;y           > D8 68 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000279F3D31360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000279F3D364D0, 16 bytes long.
 Data: <&#176;h&#211;&#243;y           > B0 68 D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000279F3D368B0, 992 bytes long.
 Data: <&#208;d&#211;&#243;y   ` &#211;&#243;y   > D0 64 D3 F3 79 02 00 00 60 13 D3 F3 79 02 00 00 
{93} normal block at 0x00000279F3D31540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000279F3D2E0A0, 16 bytes long.
 Data: < O&#211;&#243;y           > 80 4F D3 F3 79 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000279F3D34F80, 40 bytes long.
 Data: <&#160;&#224;&#210;&#243;y   @ &#211;&#243;y   > A0 E0 D2 F3 79 02 00 00 40 15 D3 F3 79 02 00 00 
{70} normal block at 0x00000279F3D2D3D0, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000279F3D2DBF0, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000279F3D2D790, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000279F3D2DB50, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000279F3D2D9C0, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000279F3D2E050, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000279F3D2D6F0, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000279F3D2D970, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000279F3D2DE20, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000279F3D2D240, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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