Task 38622161

Name hif2a_2_A41_A38_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND6738_0
Workunit 31572963
Created 20 Apr 2026, 14:44:37 UTC
Sent 20 Apr 2026, 14:44:44 UTC
Report deadline 25 Apr 2026, 14:44:44 UTC
Received 20 Apr 2026, 18:51:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 1 hours 52 min 38 sec
CPU time 1 hours 51 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.63 MB
Peak swap size 6.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:59:05 (24420): wrapper (7.9.26016): starting
09:59:05 (24420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
09:59:06 (24420): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:59:06 (24420): 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\1\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\1\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
11:51:00 (24420): C:/Windows/system32/cmd.exe exited; CPU time 6680.578125
11:51:00 (24420): 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: 177042061 bytes.
Dumping objects ->
{3835628} normal block at 0x000001F6B8128420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001F6B63A5BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001F6B63A5B40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001F6B63A5AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001F6B63A56E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001F6B80D8F10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001F6B80F0240, 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) : {3835539} normal block at 0x000001F6B639E0F0, 8 bytes long.
 Data: <   &#182;&#246;   > 00 00 99 B6 F6 01 00 00 
{3834728} normal block at 0x000001F6B80EF7F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001F6B639DBA0, 8 bytes long.
 Data: <0Q &#184;&#246;   > 30 51 16 B8 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F6B6392A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F6B638EFF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F6B63A6CD0, 16 bytes long.
 Data: <hu:&#182;&#246;           > 68 75 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F6B63A6C80, 16 bytes long.
 Data: <@u:&#182;&#246;           > 40 75 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F6B63A02D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F6B63A69B0, 16 bytes long.
 Data: < u:&#182;&#246;           > 18 75 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F6B63A6C30, 16 bytes long.
 Data: <&#240;t:&#182;&#246;           > F0 74 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F6B63A6320, 16 bytes long.
 Data: <&#200;t:&#182;&#246;           > C8 74 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F6B63A6E60, 16 bytes long.
 Data: <&#160;t:&#182;&#246;           > A0 74 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F6B63A5D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F6B63A6960, 16 bytes long.
 Data: < 	9&#182;&#246;           > 98 09 39 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F6B63A0690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F6B63A6A50, 16 bytes long.
 Data: <p	9&#182;&#246;           > 70 09 39 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6B63A65F0, 16 bytes long.
 Data: <H	9&#182;&#246;           > 48 09 39 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6B63A6910, 16 bytes long.
 Data: < 	9&#182;&#246;           > 20 09 39 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F6B63A6E10, 16 bytes long.
 Data: <&#248; 9&#182;&#246;           > F8 08 39 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6B63A6F50, 16 bytes long.
 Data: <&#208; 9&#182;&#246;           > D0 08 39 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F6B63A6AF0, 16 bytes long.
 Data: <&#168; 9&#182;&#246;           > A8 08 39 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F6B639FF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F6B63A6870, 16 bytes long.
 Data: <  9&#182;&#246;           > 80 08 39 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F6B6390880, 320 bytes long.
 Data: <ph:&#182;&#246;    &#255;9&#182;&#246;   > 70 68 3A B6 F6 01 00 00 10 FF 39 B6 F6 01 00 00 
{279} normal block at 0x000001F6B63A6F00, 16 bytes long.
 Data: < t:&#182;&#246;           > 80 74 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F6B63A6820, 16 bytes long.
 Data: <Xt:&#182;&#246;           > 58 74 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F6B639FCD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F6B63A64B0, 16 bytes long.
 Data: <0t:&#182;&#246;           > 30 74 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F6B63A0270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F6B63A68C0, 16 bytes long.
 Data: <xs:&#182;&#246;           > 78 73 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F6B63A6D70, 16 bytes long.
 Data: <Ps:&#182;&#246;           > 50 73 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F6B63A6780, 16 bytes long.
 Data: <(s:&#182;&#246;           > 28 73 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F6B63A6550, 16 bytes long.
 Data: < s:&#182;&#246;           > 00 73 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F6B63A6EB0, 16 bytes long.
 Data: <&#216;r:&#182;&#246;           > D8 72 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F6B63A6730, 16 bytes long.
 Data: <&#176;r:&#182;&#246;           > B0 72 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F6B63A6B90, 16 bytes long.
 Data: < Y:&#182;&#246;           > 80 59 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F6B63A5980, 40 bytes long.
 Data: < k:&#182;&#246;      &#184;&#246;   > 90 6B 3A B6 F6 01 00 00 10 8F 0D B8 F6 01 00 00 
{265} normal block at 0x000001F6B63A6690, 16 bytes long.
 Data: < r:&#182;&#246;           > 90 72 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F6B63A65A0, 16 bytes long.
 Data: <hr:&#182;&#246;           > 68 72 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F6B63A0870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F6B63A66E0, 16 bytes long.
 Data: <@r:&#182;&#246;           > 40 72 3A B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F6B63A7240, 992 bytes long.
 Data: <&#224;f:&#182;&#246;   p :&#182;&#246;   > E0 66 3A B6 F6 01 00 00 70 08 3A B6 F6 01 00 00 
{97} normal block at 0x000001F6B639FEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F6B639D970, 16 bytes long.
 Data: <&#176;&#219;8&#182;&#246;           > B0 DB 38 B6 F6 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F6B638DBB0, 40 bytes long.
 Data: <p&#217;9&#182;&#246;   &#176;&#254;9&#182;&#246;   > 70 D9 39 B6 F6 01 00 00 B0 FE 39 B6 F6 01 00 00 
{74} normal block at 0x000001F6B639E460, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F6B639E690, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F6B639DB50, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F6B639D920, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F6B639E410, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F6B639E190, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F6B639E280, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F6B639E640, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F6B639DE70, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F6B639E3C0, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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