Task 38608104

Name p38_A21_A31_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND2695_0
Workunit 31561522
Created 14 Apr 2026, 15:08:03 UTC
Sent 14 Apr 2026, 15:17:14 UTC
Report deadline 19 Apr 2026, 15:17:14 UTC
Received 14 Apr 2026, 19:20:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 4 hours 2 min 40 sec
CPU time 4 hours 2 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.36 MB
Peak swap size 6.73 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:18:26 (44460): wrapper (7.9.26016): starting
11:18:26 (44460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A31_0.pdb
QB_A21_A31_0.xml
QB_A21_A31.inpcrd
QB_A21_A31_input.yaml
QB_A21_A31.pdb
QB_A21_A31.prmtop
QB_A21_A31_sys.xml
run.bat
run.sh
11:18:27 (44460): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:18:27 (44460): 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\0\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\0\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
15:19:29 (44460): C:/Windows/system32/cmd.exe exited; CPU time 14560.687500
15:19:29 (44460): 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: 244233961 bytes.
Dumping objects ->
{3835463} normal block at 0x00000186DADD7080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x00000186DADD6C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x00000186DADD7010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x00000186DADD6B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x00000186DADD6FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x00000186DC9A83B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835377} normal block at 0x00000186DC9BF660, 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) : {3835374} normal block at 0x00000186DADCE4D0, 8 bytes long.
 Data: <  &#214;&#218;&#134;   > 00 00 D6 DA 86 01 00 00 
{3834652} normal block at 0x00000186DC9BF190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000186DADCE520, 8 bytes long.
 Data: <&#240;&#230;&#155;&#220;&#134;   > F0 E6 9B DC 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000186DADC1410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000186DADC2120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000186DADD59D0, 16 bytes long.
 Data: < i&#221;&#218;&#134;           > 88 69 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000186DADD53E0, 16 bytes long.
 Data: <`i&#221;&#218;&#134;           > 60 69 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000186DADCF910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000186DADD5390, 16 bytes long.
 Data: <8i&#221;&#218;&#134;           > 38 69 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000186DADD5930, 16 bytes long.
 Data: < i&#221;&#218;&#134;           > 10 69 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000186DADD57A0, 16 bytes long.
 Data: <&#232;h&#221;&#218;&#134;           > E8 68 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000186DADD58E0, 16 bytes long.
 Data: <&#192;h&#221;&#218;&#134;           > C0 68 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000186DADD7160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000186DADD5520, 16 bytes long.
 Data: <8&#242;&#219;&#218;&#134;           > 38 F2 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000186DADD0810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000186DADD5DE0, 16 bytes long.
 Data: < &#242;&#219;&#218;&#134;           > 10 F2 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000186DADD5340, 16 bytes long.
 Data: <&#232;&#241;&#219;&#218;&#134;           > E8 F1 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000186DADD52F0, 16 bytes long.
 Data: <&#192;&#241;&#219;&#218;&#134;           > C0 F1 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000186DADD5610, 16 bytes long.
 Data: < &#241;&#219;&#218;&#134;           > 98 F1 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000186DADD5890, 16 bytes long.
 Data: <p&#241;&#219;&#218;&#134;           > 70 F1 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000186DADD5AC0, 16 bytes long.
 Data: <H&#241;&#219;&#218;&#134;           > 48 F1 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000186DADD01B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000186DADD57F0, 16 bytes long.
 Data: < &#241;&#219;&#218;&#134;           > 20 F1 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000186DADBF120, 320 bytes long.
 Data: <&#240;W&#221;&#218;&#134;   &#176; &#221;&#218;&#134;   > F0 57 DD DA 86 01 00 00 B0 01 DD DA 86 01 00 00 
{274} normal block at 0x00000186DADD6100, 16 bytes long.
 Data: <&#160;h&#221;&#218;&#134;           > A0 68 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000186DADD52A0, 16 bytes long.
 Data: <xh&#221;&#218;&#134;           > 78 68 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000186DADD0690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000186DADD56B0, 16 bytes long.
 Data: <Ph&#221;&#218;&#134;           > 50 68 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000186DADD0210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000186DADD5750, 16 bytes long.
 Data: < g&#221;&#218;&#134;           > 98 67 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000186DADD60B0, 16 bytes long.
 Data: <pg&#221;&#218;&#134;           > 70 67 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000186DADD5C50, 16 bytes long.
 Data: <Hg&#221;&#218;&#134;           > 48 67 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000186DADD5B60, 16 bytes long.
 Data: < g&#221;&#218;&#134;           > 20 67 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000186DADD5B10, 16 bytes long.
 Data: <&#248;f&#221;&#218;&#134;           > F8 66 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000186DADD55C0, 16 bytes long.
 Data: <&#208;f&#221;&#218;&#134;           > D0 66 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000186DADD5660, 16 bytes long.
 Data: <&#176; &#220;&#218;&#134;           > B0 07 DC DA 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000186DADC07B0, 40 bytes long.
 Data: <`V&#221;&#218;&#134;   &#176;&#131;&#154;&#220;&#134;   > 60 56 DD DA 86 01 00 00 B0 83 9A DC 86 01 00 00 
{260} normal block at 0x00000186DADD5980, 16 bytes long.
 Data: <&#176;f&#221;&#218;&#134;           > B0 66 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000186DADD5C00, 16 bytes long.
 Data: < f&#221;&#218;&#134;           > 88 66 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000186DADCFEB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000186DADD5840, 16 bytes long.
 Data: <`f&#221;&#218;&#134;           > 60 66 DD DA 86 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000186DADD6660, 992 bytes long.
 Data: <@X&#221;&#218;&#134;   &#176;&#254;&#220;&#218;&#134;   > 40 58 DD DA 86 01 00 00 B0 FE DC DA 86 01 00 00 
{92} normal block at 0x00000186DADD0330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000186DADCE430, 16 bytes long.
 Data: <&#240;&#196;&#219;&#218;&#134;           > F0 C4 DB DA 86 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000186DADBC4F0, 40 bytes long.
 Data: <0&#228;&#220;&#218;&#134;   0 &#221;&#218;&#134;   > 30 E4 DC DA 86 01 00 00 30 03 DD DA 86 01 00 00 
{69} normal block at 0x00000186DADCDA80, 16 bytes long.
 Data: < &#234;&#207;`&#247;           > 80 EA CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000186DADCDE90, 16 bytes long.
 Data: <@&#233;&#207;`&#247;           > 40 E9 CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000186DADCDC10, 16 bytes long.
 Data: <&#248;W&#204;`&#247;           > F8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000186DADCE1B0, 16 bytes long.
 Data: <&#216;W&#204;`&#247;           > D8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000186DADCD850, 16 bytes long.
 Data: <P &#204;`&#247;           > 50 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000186DADCD800, 16 bytes long.
 Data: <0 &#204;`&#247;           > 30 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000186DADCDE40, 16 bytes long.
 Data: <&#224; &#204;`&#247;           > E0 02 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000186DADCD8A0, 16 bytes long.
 Data: <  &#204;`&#247;           > 10 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000186DADCD6C0, 16 bytes long.
 Data: <p &#204;`&#247;           > 70 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000186DADCD940, 16 bytes long.
 Data: < &#192;&#202;`&#247;           > 18 C0 CA 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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