Task 38621153

Name p38_A32_A07_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND9342_1
Workunit 31565610
Created 19 Apr 2026, 23:44:15 UTC
Sent 19 Apr 2026, 23:44:18 UTC
Report deadline 24 Apr 2026, 23:44:18 UTC
Received 20 Apr 2026, 12:30:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 45 min 9 sec
CPU time 3 hours 44 min 5 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 705.80 MB
Peak swap size 6.91 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:48:39 (48444): wrapper (7.9.26016): starting
16:48:39 (48444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
16:48:40 (48444): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:48:40 (48444): 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
20:33:11 (48444): C:/Windows/system32/cmd.exe exited; CPU time 13445.843750
20:33:11 (48444): 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: 356643215 bytes.
Dumping objects ->
{3835628} normal block at 0x000001B67CF28530, 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 0x000001B67B2159E0, 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 0x000001B67B215970, 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 0x000001B67B215890, 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 0x000001B67B2157B0, 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 0x000001B67CEDA810, 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 0x000001B67CEEFB60, 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 0x000001B67B20E860, 8 bytes long.
 Data: <  d{&#182;   > 00 00 64 7B B6 01 00 00 
{3834728} normal block at 0x000001B67CEEF3D0, 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 0x000001B67B20E0E0, 8 bytes long.
 Data: < P&#246;|&#182;   > 80 50 F6 7C B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B67B202570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B67B1FEA50, 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 0x000001B67B216720, 16 bytes long.
 Data: <Xu!{&#182;           > 58 75 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B67B2165E0, 16 bytes long.
 Data: <0u!{&#182;           > 30 75 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B67B20FFC0, 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 0x000001B67B216EA0, 16 bytes long.
 Data: < u!{&#182;           > 08 75 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B67B216A90, 16 bytes long.
 Data: <&#224;t!{&#182;           > E0 74 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B67B216B30, 16 bytes long.
 Data: <&#184;t!{&#182;           > B8 74 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B67B217120, 16 bytes long.
 Data: < t!{&#182;           > 90 74 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B67B215AC0, 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 0x000001B67B2162C0, 16 bytes long.
 Data: < 	 {&#182;           > 88 09 20 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B67B210020, 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 0x000001B67B216E50, 16 bytes long.
 Data: <`	 {&#182;           > 60 09 20 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B67B216DB0, 16 bytes long.
 Data: <8	 {&#182;           > 38 09 20 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B67B2168B0, 16 bytes long.
 Data: < 	 {&#182;           > 10 09 20 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B67B216D60, 16 bytes long.
 Data: <&#232;  {&#182;           > E8 08 20 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B67B2171C0, 16 bytes long.
 Data: <&#192;  {&#182;           > C0 08 20 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B67B216E00, 16 bytes long.
 Data: <   {&#182;           > 98 08 20 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B67B210140, 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 0x000001B67B2169A0, 16 bytes long.
 Data: <p  {&#182;           > 70 08 20 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B67B200870, 320 bytes long.
 Data: <&#160;i!{&#182;   @ !{&#182;   > A0 69 21 7B B6 01 00 00 40 01 21 7B B6 01 00 00 
{279} normal block at 0x000001B67B217080, 16 bytes long.
 Data: <pt!{&#182;           > 70 74 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B67B216D10, 16 bytes long.
 Data: <Ht!{&#182;           > 48 74 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B67B20FEA0, 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 0x000001B67B216400, 16 bytes long.
 Data: < t!{&#182;           > 20 74 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B67B2108C0, 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 0x000001B67B216B80, 16 bytes long.
 Data: <hs!{&#182;           > 68 73 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B67B216CC0, 16 bytes long.
 Data: <@s!{&#182;           > 40 73 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B67B216EF0, 16 bytes long.
 Data: < s!{&#182;           > 18 73 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B67B216270, 16 bytes long.
 Data: <&#240;r!{&#182;           > F0 72 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B67B216C70, 16 bytes long.
 Data: <&#200;r!{&#182;           > C8 72 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B67B217170, 16 bytes long.
 Data: <&#160;r!{&#182;           > A0 72 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B67B216BD0, 16 bytes long.
 Data: <`V!{&#182;           > 60 56 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B67B215660, 40 bytes long.
 Data: <&#208;k!{&#182;    &#168;&#237;|&#182;   > D0 6B 21 7B B6 01 00 00 10 A8 ED 7C B6 01 00 00 
{265} normal block at 0x000001B67B216F90, 16 bytes long.
 Data: < r!{&#182;           > 80 72 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B67B216310, 16 bytes long.
 Data: <Xr!{&#182;           > 58 72 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B67B2109E0, 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 0x000001B67B2170D0, 16 bytes long.
 Data: <0r!{&#182;           > 30 72 21 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B67B217230, 992 bytes long.
 Data: <&#208;p!{&#182;   &#224;	!{&#182;   > D0 70 21 7B B6 01 00 00 E0 09 21 7B B6 01 00 00 
{97} normal block at 0x000001B67B210560, 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 0x000001B67B20E810, 16 bytes long.
 Data: <&#176;&#219; {&#182;           > B0 DB 1F 7B B6 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B67B1FDBB0, 40 bytes long.
 Data: < &#232; {&#182;   ` !{&#182;   > 10 E8 20 7B B6 01 00 00 60 05 21 7B B6 01 00 00 
{74} normal block at 0x000001B67B20DD20, 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 0x000001B67B20D960, 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 0x000001B67B20DE60, 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 0x000001B67B20DF50, 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 0x000001B67B20E3B0, 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 0x000001B67B20DB90, 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 0x000001B67B20DBE0, 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 0x000001B67B20E7C0, 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 0x000001B67B20E630, 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 0x000001B67B20E400, 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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