Task 38615099

Name p38_A27_A20_r0_4-QUICO_ATM_OpenFF_p38-1-6-RND2932_0
Workunit 31567406
Created 17 Apr 2026, 16:36:41 UTC
Sent 17 Apr 2026, 16:36:43 UTC
Report deadline 22 Apr 2026, 16:36:43 UTC
Received 20 Apr 2026, 9:52:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 16 hours 8 min 42 sec
CPU time 14 hours 22 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.98 MB
Peak swap size 11.39 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:55:08 (19932): wrapper (7.9.26016): starting
07:55:08 (19932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A20_0.pdb
QB_A27_A20_0.xml
QB_A27_A20.inpcrd
QB_A27_A20_input.yaml
QB_A27_A20.pdb
QB_A27_A20.prmtop
QB_A27_A20_sys.xml
run.bat
run.sh
07:55:09 (19932): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:55:09 (19932): 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
00:02:42 (19932): C:/Windows/system32/cmd.exe exited; CPU time 51763.093750
00:02:42 (19932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 728180677 bytes.
Dumping objects ->
{3835468} normal block at 0x000001F03D884710, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001F03D884390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001F03BAF6010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000001F03BAF5D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001F03BAF6470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x000001F03D828110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001F03BAE1270, 180 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) : {3835379} normal block at 0x000001F03BAEE330, 8 bytes long.
 Data: <  &#170;;&#240;   > 00 00 AA 3B F0 01 00 00 
{3834661} normal block at 0x000001F03BAE0730, 180 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 0x000001F03BAEE1F0, 8 bytes long.
 Data: <0J&#139;=&#240;   > 30 4A 8B 3D F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F03BAE1840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F03BAE2E80, 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 0x000001F03BAF6580, 16 bytes long.
 Data: <hx&#175;;&#240;           > 68 78 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F03BAF6BC0, 16 bytes long.
 Data: <@x&#175;;&#240;           > 40 78 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F03BAF2570, 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 0x000001F03BAF6F80, 16 bytes long.
 Data: < x&#175;;&#240;           > 18 78 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F03BAF6AD0, 16 bytes long.
 Data: <&#240;w&#175;;&#240;           > F0 77 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F03BAF69E0, 16 bytes long.
 Data: <&#200;w&#175;;&#240;           > C8 77 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F03BAF6A80, 16 bytes long.
 Data: <&#160;w&#175;;&#240;           > A0 77 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F03BAF6390, 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 0x000001F03BAF6D00, 16 bytes long.
 Data: <  &#174;;&#240;           > 08 17 AE 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F03BAF2150, 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 0x000001F03BAF74D0, 16 bytes long.
 Data: <&#224; &#174;;&#240;           > E0 16 AE 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F03BAF6D50, 16 bytes long.
 Data: <&#184; &#174;;&#240;           > B8 16 AE 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F03BAF6B70, 16 bytes long.
 Data: <  &#174;;&#240;           > 90 16 AE 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F03BAF7430, 16 bytes long.
 Data: <h &#174;;&#240;           > 68 16 AE 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F03BAF73E0, 16 bytes long.
 Data: <@ &#174;;&#240;           > 40 16 AE 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F03BAF7200, 16 bytes long.
 Data: <  &#174;;&#240;           > 18 16 AE 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F03BAF2690, 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 0x000001F03BAF6C60, 16 bytes long.
 Data: <&#240; &#174;;&#240;           > F0 15 AE 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F03BAE15F0, 320 bytes long.
 Data: <`l&#175;;&#240;    &&#175;;&#240;   > 60 6C AF 3B F0 01 00 00 90 26 AF 3B F0 01 00 00 
{275} normal block at 0x000001F03BAF71B0, 16 bytes long.
 Data: < w&#175;;&#240;           > 80 77 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F03BAF6760, 16 bytes long.
 Data: <Xw&#175;;&#240;           > 58 77 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F03BAF20F0, 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 0x000001F03BAF6B20, 16 bytes long.
 Data: <0w&#175;;&#240;           > 30 77 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F03BAF2750, 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 0x000001F03BAF7480, 16 bytes long.
 Data: <xv&#175;;&#240;           > 78 76 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F03BAF7340, 16 bytes long.
 Data: <Pv&#175;;&#240;           > 50 76 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F03BAF7250, 16 bytes long.
 Data: <(v&#175;;&#240;           > 28 76 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F03BAF6DF0, 16 bytes long.
 Data: < v&#175;;&#240;           > 00 76 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F03BAF6A30, 16 bytes long.
 Data: <&#216;u&#175;;&#240;           > D8 75 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F03BAF6940, 16 bytes long.
 Data: <&#176;u&#175;;&#240;           > B0 75 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F03BAF6670, 16 bytes long.
 Data: <0_&#175;;&#240;           > 30 5F AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F03BAF5F30, 40 bytes long.
 Data: <pf&#175;;&#240;     &#130;=&#240;   > 70 66 AF 3B F0 01 00 00 10 81 82 3D F0 01 00 00 
{261} normal block at 0x000001F03BAF70C0, 16 bytes long.
 Data: < u&#175;;&#240;           > 90 75 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F03BAF7020, 16 bytes long.
 Data: <hu&#175;;&#240;           > 68 75 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F03BAF2390, 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 0x000001F03BAF72F0, 16 bytes long.
 Data: <@u&#175;;&#240;           > 40 75 AF 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F03BAF7540, 992 bytes long.
 Data: <&#240;r&#175;;&#240;    #&#175;;&#240;   > F0 72 AF 3B F0 01 00 00 90 23 AF 3B F0 01 00 00 
{93} normal block at 0x000001F03BAF19D0, 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 0x000001F03BAEE4C0, 16 bytes long.
 Data: <@&#211;&#173;;&#240;           > 40 D3 AD 3B F0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F03BADD340, 40 bytes long.
 Data: <&#192;&#228;&#174;;&#240;   &#208; &#175;;&#240;   > C0 E4 AE 3B F0 01 00 00 D0 19 AF 3B F0 01 00 00 
{70} normal block at 0x000001F03BAEE470, 16 bytes long.
 Data: < &#234;&#175;&#172;&#247;           > 80 EA AF AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F03BAEE2E0, 16 bytes long.
 Data: <@&#233;&#175;&#172;&#247;           > 40 E9 AF AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F03BAEE1A0, 16 bytes long.
 Data: <&#248;W&#172;&#172;&#247;           > F8 57 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F03BAEE9C0, 16 bytes long.
 Data: <&#216;W&#172;&#172;&#247;           > D8 57 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F03BAEE6A0, 16 bytes long.
 Data: <P &#172;&#172;&#247;           > 50 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F03BAEEAB0, 16 bytes long.
 Data: <0 &#172;&#172;&#247;           > 30 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F03BAEE970, 16 bytes long.
 Data: <&#224; &#172;&#172;&#247;           > E0 02 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F03BAEE650, 16 bytes long.
 Data: <  &#172;&#172;&#247;           > 10 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F03BAEED80, 16 bytes long.
 Data: <p &#172;&#172;&#247;           > 70 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F03BAEE600, 16 bytes long.
 Data: < &#192;&#170;&#172;&#247;           > 18 C0 AA AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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