Task 38610204

Name hif2a_A33_A12_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND5410_2
Workunit 31561088
Created 15 Apr 2026, 7:34:11 UTC
Sent 15 Apr 2026, 7:34:22 UTC
Report deadline 20 Apr 2026, 7:34:22 UTC
Received 15 Apr 2026, 10:36:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 42 min 30 sec
CPU time 1 hours 39 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.47 MB
Peak swap size 12.82 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:47:42 (15516): wrapper (7.9.26016): starting
03:47:42 (15516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
03:47:43 (15516): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:47:43 (15516): 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\20\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\20\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
05:29:21 (15516): C:/Windows/system32/cmd.exe exited; CPU time 5947.875000
05:29:21 (15516): 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: 120770317 bytes.
Dumping objects ->
{3835513} normal block at 0x000002569ABD50E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002569ABD5690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x000002569ABD57E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x000002569ABD5620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000002569ABD54D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x000002569C8D57C0, 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) : {3835425} normal block at 0x000002569ABCD7E0, 8 bytes long.
 Data: <  &#255;&#154;V   > 00 00 FF 9A 56 02 00 00 
{3833985} normal block at 0x000002569ABCE5F0, 8 bytes long.
 Data: < &#166;&#191;&#154;V   > 90 A6 BF 9A 56 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002569ABC0FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002569ABC2430, 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 0x000002569ABD67E0, 16 bytes long.
 Data: <&#216;o&#189;&#154;V           > D8 6F BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002569ABD6010, 16 bytes long.
 Data: <&#176;o&#189;&#154;V           > B0 6F BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002569ABD0970, 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 0x000002569ABD6BA0, 16 bytes long.
 Data: < o&#189;&#154;V           > 88 6F BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002569ABD61F0, 16 bytes long.
 Data: <`o&#189;&#154;V           > 60 6F BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002569ABD5DE0, 16 bytes long.
 Data: <8o&#189;&#154;V           > 38 6F BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002569ABD69C0, 16 bytes long.
 Data: < o&#189;&#154;V           > 10 6F BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002569ABD5380, 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 0x000002569ABD6060, 16 bytes long.
 Data: <H&#247;&#187;&#154;V           > 48 F7 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002569ABD03D0, 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 0x000002569ABD6790, 16 bytes long.
 Data: < &#247;&#187;&#154;V           > 20 F7 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002569ABD6650, 16 bytes long.
 Data: <&#248;&#246;&#187;&#154;V           > F8 F6 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002569ABD6600, 16 bytes long.
 Data: <&#208;&#246;&#187;&#154;V           > D0 F6 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002569ABD5F20, 16 bytes long.
 Data: <&#168;&#246;&#187;&#154;V           > A8 F6 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002569ABD6970, 16 bytes long.
 Data: < &#246;&#187;&#154;V           > 80 F6 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002569ABD6740, 16 bytes long.
 Data: <X&#246;&#187;&#154;V           > 58 F6 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002569ABD0790, 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 0x000002569ABD6C40, 16 bytes long.
 Data: <0&#246;&#187;&#154;V           > 30 F6 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002569ABBF630, 320 bytes long.
 Data: <@l&#189;&#154;V     &#189;&#154;V   > 40 6C BD 9A 56 02 00 00 90 07 BD 9A 56 02 00 00 
{279} normal block at 0x000002569ABD64C0, 16 bytes long.
 Data: <&#240;n&#189;&#154;V           > F0 6E BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002569ABD66F0, 16 bytes long.
 Data: <&#200;n&#189;&#154;V           > C8 6E BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002569ABD0190, 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 0x000002569ABD60B0, 16 bytes long.
 Data: <&#160;n&#189;&#154;V           > A0 6E BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002569ABD0370, 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 0x000002569ABD6560, 16 bytes long.
 Data: <&#232;m&#189;&#154;V           > E8 6D BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002569ABD6470, 16 bytes long.
 Data: <&#192;m&#189;&#154;V           > C0 6D BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002569ABD6880, 16 bytes long.
 Data: < m&#189;&#154;V           > 98 6D BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002569ABD66A0, 16 bytes long.
 Data: <pm&#189;&#154;V           > 70 6D BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002569ABD5FC0, 16 bytes long.
 Data: <Hm&#189;&#154;V           > 48 6D BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002569ABD5E80, 16 bytes long.
 Data: < m&#189;&#154;V           > 20 6D BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002569ABD6510, 16 bytes long.
 Data: < S&#189;&#154;V           > 10 53 BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002569ABD5310, 40 bytes long.
 Data: < e&#189;&#154;V   &#192;W &#156;V   > 10 65 BD 9A 56 02 00 00 C0 57 8D 9C 56 02 00 00 
{265} normal block at 0x000002569ABD6AB0, 16 bytes long.
 Data: < m&#189;&#154;V           > 00 6D BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002569ABD65B0, 16 bytes long.
 Data: <&#216;l&#189;&#154;V           > D8 6C BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002569ABD0910, 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 0x000002569ABD68D0, 16 bytes long.
 Data: <&#176;l&#189;&#154;V           > B0 6C BD 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002569ABD6CB0, 992 bytes long.
 Data: <&#208;h&#189;&#154;V    	&#189;&#154;V   > D0 68 BD 9A 56 02 00 00 10 09 BD 9A 56 02 00 00 
{97} normal block at 0x000002569ABCFBF0, 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 0x000002569ABCE2D0, 16 bytes long.
 Data: <p&#198;&#187;&#154;V           > 70 C6 BB 9A 56 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002569ABBC670, 40 bytes long.
 Data: <&#208;&#226;&#188;&#154;V   &#240;&#251;&#188;&#154;V   > D0 E2 BC 9A 56 02 00 00 F0 FB BC 9A 56 02 00 00 
{74} normal block at 0x000002569ABCD9C0, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002569ABCE0F0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002569ABCE140, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002569ABCDB50, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002569ABCDA10, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002569ABCE730, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002569ABCE460, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002569ABCD970, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002569ABCDC90, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002569ABCDFB0, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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