Task 38618775

Name p38_2_A07_A23_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND2098_0
Workunit 31570220
Created 18 Apr 2026, 15:42:53 UTC
Sent 18 Apr 2026, 15:43:07 UTC
Report deadline 23 Apr 2026, 15:43:07 UTC
Received 19 Apr 2026, 0:28:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 7 hours 55 min 32 sec
CPU time 7 hours 34 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.22 MB
Peak swap size 8.48 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:33:21 (35328): wrapper (7.9.26016): starting
10:33:21 (35328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
10:33:22 (35328): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:33:22 (35328): 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
18:26:47 (35328): C:/Windows/system32/cmd.exe exited; CPU time 27253.765625
18:26:47 (35328): 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: 605115151 bytes.
Dumping objects ->
{3835481} normal block at 0x0000019BAB802D40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000019BAB8033D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000019BAB802CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x0000019BAB802E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000019BAB802E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x0000019BAB8008F0, 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) : {3835393} normal block at 0x0000019BA9AEEEB0, 8 bytes long.
 Data: <  	&#170;&#155;   > 00 00 09 AA 9B 01 00 00 
{3833959} normal block at 0x0000019BA9AEE5F0, 8 bytes long.
 Data: < K &#171;&#155;   > 80 4B 90 AB 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019BA9AE0F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019BA9AE2680, 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 0x0000019BA9AF7410, 16 bytes long.
 Data: <Hx&#175;&#169;&#155;           > 48 78 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019BA9AF6E20, 16 bytes long.
 Data: < x&#175;&#169;&#155;           > 20 78 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019BA9AF1C50, 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 0x0000019BA9AF73C0, 16 bytes long.
 Data: <&#248;w&#175;&#169;&#155;           > F8 77 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019BA9AF6DD0, 16 bytes long.
 Data: <&#208;w&#175;&#169;&#155;           > D0 77 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019BA9AF7230, 16 bytes long.
 Data: <&#168;w&#175;&#169;&#155;           > A8 77 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019BA9AF6560, 16 bytes long.
 Data: < w&#175;&#169;&#155;           > 80 77 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019BA9AF5250, 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 0x0000019BA9AF6AB0, 16 bytes long.
 Data: <H&#253;&#173;&#169;&#155;           > 48 FD AD A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019BA9AF1A70, 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 0x0000019BA9AF66A0, 16 bytes long.
 Data: < &#253;&#173;&#169;&#155;           > 20 FD AD A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019BA9AF6830, 16 bytes long.
 Data: <&#248;&#252;&#173;&#169;&#155;           > F8 FC AD A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019BA9AF6C40, 16 bytes long.
 Data: <&#208;&#252;&#173;&#169;&#155;           > D0 FC AD A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019BA9AF71E0, 16 bytes long.
 Data: <&#168;&#252;&#173;&#169;&#155;           > A8 FC AD A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019BA9AF6D80, 16 bytes long.
 Data: < &#252;&#173;&#169;&#155;           > 80 FC AD A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019BA9AF6BA0, 16 bytes long.
 Data: <X&#252;&#173;&#169;&#155;           > 58 FC AD A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019BA9AF1BF0, 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 0x0000019BA9AF6C90, 16 bytes long.
 Data: <0&#252;&#173;&#169;&#155;           > 30 FC AD A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019BA9ADFC30, 320 bytes long.
 Data: < l&#175;&#169;&#155;   &#240; &#175;&#169;&#155;   > 90 6C AF A9 9B 01 00 00 F0 1B AF A9 9B 01 00 00 
{275} normal block at 0x0000019BA9AF7190, 16 bytes long.
 Data: <`w&#175;&#169;&#155;           > 60 77 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019BA9AF7280, 16 bytes long.
 Data: <8w&#175;&#169;&#155;           > 38 77 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019BA9AF1D10, 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 0x0000019BA9AF7140, 16 bytes long.
 Data: < w&#175;&#169;&#155;           > 10 77 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019BA9AF26D0, 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 0x0000019BA9AF70F0, 16 bytes long.
 Data: <Xv&#175;&#169;&#155;           > 58 76 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019BA9AF6D30, 16 bytes long.
 Data: <0v&#175;&#169;&#155;           > 30 76 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019BA9AF70A0, 16 bytes long.
 Data: < v&#175;&#169;&#155;           > 08 76 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019BA9AF7320, 16 bytes long.
 Data: <&#224;u&#175;&#169;&#155;           > E0 75 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019BA9AF6FB0, 16 bytes long.
 Data: <&#184;u&#175;&#169;&#155;           > B8 75 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019BA9AF65B0, 16 bytes long.
 Data: < u&#175;&#169;&#155;           > 90 75 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019BA9AF6A60, 16 bytes long.
 Data: < P&#175;&#169;&#155;           > 90 50 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019BA9AF5090, 40 bytes long.
 Data: <`j&#175;&#169;&#155;   &#240;  &#171;&#155;   > 60 6A AF A9 9B 01 00 00 F0 08 80 AB 9B 01 00 00 
{261} normal block at 0x0000019BA9AF67E0, 16 bytes long.
 Data: <pu&#175;&#169;&#155;           > 70 75 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019BA9AF7370, 16 bytes long.
 Data: <Hu&#175;&#169;&#155;           > 48 75 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019BA9AF2550, 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 0x0000019BA9AF6F60, 16 bytes long.
 Data: < u&#175;&#169;&#155;           > 20 75 AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019BA9AF7520, 992 bytes long.
 Data: <`o&#175;&#169;&#155;   P%&#175;&#169;&#155;   > 60 6F AF A9 9B 01 00 00 50 25 AF A9 9B 01 00 00 
{93} normal block at 0x0000019BA9AF19B0, 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 0x0000019BA9AEE0A0, 16 bytes long.
 Data: <&#240;M&#175;&#169;&#155;           > F0 4D AF A9 9B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019BA9AF4DF0, 40 bytes long.
 Data: <&#160;&#224;&#174;&#169;&#155;   &#176; &#175;&#169;&#155;   > A0 E0 AE A9 9B 01 00 00 B0 19 AF A9 9B 01 00 00 
{70} normal block at 0x0000019BA9AEEE10, 16 bytes long.
 Data: < &#234; &#239;&#247;           > 80 EA 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019BA9AEEC80, 16 bytes long.
 Data: <@&#233; &#239;&#247;           > 40 E9 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019BA9AEE780, 16 bytes long.
 Data: <&#248;W&#140;&#239;&#247;           > F8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019BA9AEEC30, 16 bytes long.
 Data: <&#216;W&#140;&#239;&#247;           > D8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019BA9AEE2D0, 16 bytes long.
 Data: <P &#140;&#239;&#247;           > 50 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019BA9AEEF50, 16 bytes long.
 Data: <0 &#140;&#239;&#247;           > 30 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019BA9AEED70, 16 bytes long.
 Data: <&#224; &#140;&#239;&#247;           > E0 02 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019BA9AEE500, 16 bytes long.
 Data: <  &#140;&#239;&#247;           > 10 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019BA9AEE820, 16 bytes long.
 Data: <p &#140;&#239;&#247;           > 70 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019BA9AEE9B0, 16 bytes long.
 Data: < &#192;&#138;&#239;&#247;           > 18 C0 8A EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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