Task 38584840

Name HIF2A_A31_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1302_0
Workunit 31548340
Created 18 Dec 2025, 3:29:43 UTC
Sent 18 Dec 2025, 3:29:43 UTC
Report deadline 23 Dec 2025, 3:29:43 UTC
Received 18 Dec 2025, 6:36:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597137
Run time 3 hours 4 min 55 sec
CPU time 2 hours 52 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,775.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.96 MB
Peak swap size 8.10 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:31:44 (12112): wrapper (7.9.26016): starting
21:31:44 (12112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
21:31:45 (12112): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:31:45 (12112): 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
00:35:29 (12112): C:/Windows/system32/cmd.exe exited; CPU time 10332.078125
00:35:29 (12112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 186294155 bytes.
Dumping objects ->
{3835249} normal block at 0x000001F61CB57530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001F61CB57760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001F61CB57920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000001F61ADF0980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001F61ADF0FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000001F61CAFB340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001F61ADDF760, 255 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) : {3835160} normal block at 0x000001F61ADED1B0, 8 bytes long.
 Data: <  &#220; &#246;   > 00 00 DC 1A F6 01 00 00 
{3834558} normal block at 0x000001F61ADDF260, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001F61ADECA30, 8 bytes long.
 Data: <py&#185; &#246;   > 70 79 B9 1C F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F61ADDF120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F61ADDAFC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001F61ADF2AA0, 16 bytes long.
 Data: <&#216;7&#223; &#246;           > D8 37 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F61ADF2EB0, 16 bytes long.
 Data: <&#176;7&#223; &#246;           > B0 37 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F61ADEDF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001F61ADF2BE0, 16 bytes long.
 Data: < 7&#223; &#246;           > 88 37 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F61ADF2140, 16 bytes long.
 Data: <`7&#223; &#246;           > 60 37 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F61ADF2B40, 16 bytes long.
 Data: <87&#223; &#246;           > 38 37 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F61ADF2500, 16 bytes long.
 Data: < 7&#223; &#246;           > 10 37 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F61ADF0AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001F61ADF2C30, 16 bytes long.
 Data: <X&#179;&#221; &#246;           > 58 B3 DD 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F61ADEDB40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001F61ADF2960, 16 bytes long.
 Data: <0&#179;&#221; &#246;           > 30 B3 DD 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F61ADF2370, 16 bytes long.
 Data: < &#179;&#221; &#246;           > 08 B3 DD 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F61ADF27D0, 16 bytes long.
 Data: <&#224;&#178;&#221; &#246;           > E0 B2 DD 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F61ADF20F0, 16 bytes long.
 Data: <&#184;&#178;&#221; &#246;           > B8 B2 DD 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F61ADF2320, 16 bytes long.
 Data: < &#178;&#221; &#246;           > 90 B2 DD 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F61ADF2A50, 16 bytes long.
 Data: <h&#178;&#221; &#246;           > 68 B2 DD 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F61ADED540, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001F61ADF2870, 16 bytes long.
 Data: <@&#178;&#221; &#246;           > 40 B2 DD 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F61ADDB240, 320 bytes long.
 Data: <p(&#223; &#246;   @&#213;&#222; &#246;   > 70 28 DF 1A F6 01 00 00 40 D5 DE 1A F6 01 00 00 
{271} normal block at 0x000001F61ADF2E10, 16 bytes long.
 Data: <&#240;6&#223; &#246;           > F0 36 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F61ADF2F00, 16 bytes long.
 Data: <&#200;6&#223; &#246;           > C8 36 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F61ADED780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001F61ADF2820, 16 bytes long.
 Data: <&#160;6&#223; &#246;           > A0 36 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F61ADEE3E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001F61ADF2910, 16 bytes long.
 Data: <&#232;5&#223; &#246;           > E8 35 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F61ADF2F50, 16 bytes long.
 Data: <&#192;5&#223; &#246;           > C0 35 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F61ADF2410, 16 bytes long.
 Data: < 5&#223; &#246;           > 98 35 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F61ADF2780, 16 bytes long.
 Data: <p5&#223; &#246;           > 70 35 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F61ADF25F0, 16 bytes long.
 Data: <H5&#223; &#246;           > 48 35 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F61ADF2DC0, 16 bytes long.
 Data: < 5&#223; &#246;           > 20 35 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F61ADF2190, 16 bytes long.
 Data: <  &#223; &#246;           > 90 0C DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F61ADF0C90, 40 bytes long.
 Data: < !&#223; &#246;   @&#179;&#175; &#246;   > 90 21 DF 1A F6 01 00 00 40 B3 AF 1C F6 01 00 00 
{257} normal block at 0x000001F61ADF2B90, 16 bytes long.
 Data: < 5&#223; &#246;           > 00 35 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F61ADF3040, 16 bytes long.
 Data: <&#216;4&#223; &#246;           > D8 34 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F61ADEDAE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001F61ADF2E60, 16 bytes long.
 Data: <&#176;4&#223; &#246;           > B0 34 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F61ADF34B0, 992 bytes long.
 Data: <`.&#223; &#246;   &#224;&#218;&#222; &#246;   > 60 2E DF 1A F6 01 00 00 E0 DA DE 1A F6 01 00 00 
{89} normal block at 0x000001F61ADEDCC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001F61ADECDA0, 16 bytes long.
 Data: <&#240;	&#223; &#246;           > F0 09 DF 1A F6 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F61ADF09F0, 40 bytes long.
 Data: <&#160;&#205;&#222; &#246;   &#192;&#220;&#222; &#246;   > A0 CD DE 1A F6 01 00 00 C0 DC DE 1A F6 01 00 00 
{66} normal block at 0x000001F61ADEC9E0, 16 bytes long.
 Data: < &#234; &#186;&#246;           > 80 EA 11 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F61ADEC990, 16 bytes long.
 Data: <@&#233; &#186;&#246;           > 40 E9 11 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F61ADED340, 16 bytes long.
 Data: <&#248;W &#186;&#246;           > F8 57 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F61ADEC7B0, 16 bytes long.
 Data: <&#216;W &#186;&#246;           > D8 57 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F61ADED390, 16 bytes long.
 Data: <P  &#186;&#246;           > 50 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F61ADEC620, 16 bytes long.
 Data: <0  &#186;&#246;           > 30 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F61ADEC5D0, 16 bytes long.
 Data: <&#224;  &#186;&#246;           > E0 02 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F61ADED020, 16 bytes long.
 Data: <   &#186;&#246;           > 10 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F61ADEC580, 16 bytes long.
 Data: <p  &#186;&#246;           > 70 04 0E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F61ADEC940, 16 bytes long.
 Data: < &#192; &#186;&#246;           > 18 C0 0C BA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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