Task 38639729

Name p38_3_A21_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND3294_0
Workunit 31587237
Created 1 May 2026, 0:25:07 UTC
Sent 1 May 2026, 0:25:12 UTC
Report deadline 6 May 2026, 0:25:12 UTC
Received 1 May 2026, 9:47:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 3 hours 0 min 54 sec
CPU time 2 hours 35 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.29 MB
Peak swap size 8.45 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:47:17 (26576): wrapper (7.9.26016): starting
08:47:17 (26576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
run.bat
run.sh
08:47:18 (26576): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:47:18 (26576): 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\3\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\3\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
11:47:34 (26576): C:/Windows/system32/cmd.exe exited; CPU time 9318.515625
11:47:34 (26576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 159859321 bytes.
Dumping objects ->
{3835298} normal block at 0x0000026205AC9150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000026203DE4F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000026203DE5450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000026203DE53E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000026203DE5300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000026205ADC130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000026203DD0570, 235 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) : {3835209} normal block at 0x0000026203DDD880, 8 bytes long.
 Data: <  + b   > 00 00 2B 04 62 02 00 00 
{3834587} normal block at 0x0000026203EBED80, 235 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 0x0000026203DDD920, 8 bytes long.
 Data: <p<&#179; b   > 70 3C B3 05 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026203DD0E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026203DD1E30, 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 0x0000026203DE5D60, 16 bytes long.
 Data: <(m&#222; b           > 28 6D DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026203DE65D0, 16 bytes long.
 Data: < m&#222; b           > 00 6D DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026203DE1030, 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 0x0000026203DE6850, 16 bytes long.
 Data: <&#216;l&#222; b           > D8 6C DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026203DE6170, 16 bytes long.
 Data: <&#176;l&#222; b           > B0 6C DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026203DE5D10, 16 bytes long.
 Data: < l&#222; b           > 88 6C DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026203DE6580, 16 bytes long.
 Data: <`l&#222; b           > 60 6C DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026203DE54C0, 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 0x0000026203DE5C70, 16 bytes long.
 Data: < 	&#221; b           > 88 09 DD 03 62 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026203DE1990, 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 0x0000026203DE62B0, 16 bytes long.
 Data: <`	&#221; b           > 60 09 DD 03 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026203DE6760, 16 bytes long.
 Data: <8	&#221; b           > 38 09 DD 03 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026203DE6710, 16 bytes long.
 Data: < 	&#221; b           > 10 09 DD 03 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026203DE6490, 16 bytes long.
 Data: <&#232; &#221; b           > E8 08 DD 03 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026203DE5FE0, 16 bytes long.
 Data: <&#192; &#221; b           > C0 08 DD 03 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026203DE66C0, 16 bytes long.
 Data: <  &#221; b           > 98 08 DD 03 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026203DE0F10, 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 0x0000026203DE6120, 16 bytes long.
 Data: <p &#221; b           > 70 08 DD 03 62 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026203DD0870, 320 bytes long.
 Data: < a&#222; b     &#222; b   > 20 61 DE 03 62 02 00 00 10 0F DE 03 62 02 00 00 
{275} normal block at 0x0000026203DE67B0, 16 bytes long.
 Data: <@l&#222; b           > 40 6C DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026203DE5B80, 16 bytes long.
 Data: < l&#222; b           > 18 6C DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026203DE1B10, 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 0x0000026203DE6530, 16 bytes long.
 Data: <&#240;k&#222; b           > F0 6B DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026203DE1150, 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 0x0000026203DE5EF0, 16 bytes long.
 Data: <8k&#222; b           > 38 6B DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026203DE6260, 16 bytes long.
 Data: < k&#222; b           > 10 6B DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026203DE6440, 16 bytes long.
 Data: <&#232;j&#222; b           > E8 6A DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026203DE5BD0, 16 bytes long.
 Data: <&#192;j&#222; b           > C0 6A DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026203DE6210, 16 bytes long.
 Data: < j&#222; b           > 98 6A DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026203DE6800, 16 bytes long.
 Data: <pj&#222; b           > 70 6A DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026203DE60D0, 16 bytes long.
 Data: <0U&#222; b           > 30 55 DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026203DE5530, 40 bytes long.
 Data: <&#208;`&#222; b   0&#193;&#173; b   > D0 60 DE 03 62 02 00 00 30 C1 AD 05 62 02 00 00 
{261} normal block at 0x0000026203DE63A0, 16 bytes long.
 Data: <Pj&#222; b           > 50 6A DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026203DE5E50, 16 bytes long.
 Data: <(j&#222; b           > 28 6A DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026203DE12D0, 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 0x0000026203DE5CC0, 16 bytes long.
 Data: < j&#222; b           > 00 6A DE 03 62 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026203DE6A00, 992 bytes long.
 Data: <&#192;\&#222; b   &#208; &#222; b   > C0 5C DE 03 62 02 00 00 D0 12 DE 03 62 02 00 00 
{93} normal block at 0x0000026203DE1C90, 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 0x0000026203DDD2E0, 16 bytes long.
 Data: <&#192;&#200;&#220; b           > C0 C8 DC 03 62 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000026203DCC8C0, 40 bytes long.
 Data: <&#224;&#210;&#221; b     &#222; b   > E0 D2 DD 03 62 02 00 00 90 1C DE 03 62 02 00 00 
{70} normal block at 0x0000026203DDE230, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026203DDDD30, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026203DDD7E0, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026203DDD9C0, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026203DDE0F0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026203DDD740, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026203DDD8D0, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026203DDD330, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026203DDD6F0, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026203DDE0A0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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