Task 38608839

Name p38_A27_A28_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND8251_1
Workunit 31561629
Created 14 Apr 2026, 18:51:16 UTC
Sent 14 Apr 2026, 18:51:49 UTC
Report deadline 19 Apr 2026, 18:51:49 UTC
Received 15 Apr 2026, 2:47:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 6 hours 46 min 54 sec
CPU time 6 hours 5 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.39 MB
Peak swap size 13.04 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:00:28 (21316): wrapper (7.9.26016): starting
13:00:28 (21316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A28_0.pdb
QB_A27_A28_0.xml
QB_A27_A28.inpcrd
QB_A27_A28_input.yaml
QB_A27_A28.pdb
QB_A27_A28.prmtop
QB_A27_A28_sys.xml
run.bat
run.sh
13:00:30 (21316): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:00:30 (21316): 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\2\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\2\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
19:46:16 (21316): C:/Windows/system32/cmd.exe exited; CPU time 21915.453125
19:46:16 (21316): 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: 313346641 bytes.
Dumping objects ->
{3835316} normal block at 0x0000024EA4DC5090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000024EA4DC5640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000024EA4DC53A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000024EA4DC5410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000024EA4DC55D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000024EA6C28D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000024EA6C3E7E0, 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) : {3835227} normal block at 0x0000024EA4DBDB50, 8 bytes long.
 Data: <  /&#165;N   > 00 00 2F A5 4E 02 00 00 
{3834576} normal block at 0x0000024EA6C3ECB0, 102 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 0x0000024EA4DBD970, 8 bytes long.
 Data: < D&#200;&#166;N   > 00 44 C8 A6 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024EA4DB1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024EA4DB2360, 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 0x0000024EA4DC6460, 16 bytes long.
 Data: < k&#220;&#164;N           > 18 6B DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024EA4DC6410, 16 bytes long.
 Data: <&#240;j&#220;&#164;N           > F0 6A DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024EA4DC1070, 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 0x0000024EA4DC6500, 16 bytes long.
 Data: <&#200;j&#220;&#164;N           > C8 6A DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024EA4DC6550, 16 bytes long.
 Data: <&#160;j&#220;&#164;N           > A0 6A DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024EA4DC60F0, 16 bytes long.
 Data: <xj&#220;&#164;N           > 78 6A DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024EA4DC5F60, 16 bytes long.
 Data: <Pj&#220;&#164;N           > 50 6A DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024EA4DC5250, 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 0x0000024EA4DC5DD0, 16 bytes long.
 Data: <&#168;*&#219;&#164;N           > A8 2A DB A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024EA4DC1D30, 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 0x0000024EA4DC61E0, 16 bytes long.
 Data: < *&#219;&#164;N           > 80 2A DB A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024EA4DC5880, 16 bytes long.
 Data: <X*&#219;&#164;N           > 58 2A DB A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024EA4DC63C0, 16 bytes long.
 Data: <0*&#219;&#164;N           > 30 2A DB A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024EA4DC5D80, 16 bytes long.
 Data: < *&#219;&#164;N           > 08 2A DB A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024EA4DC58D0, 16 bytes long.
 Data: <&#224;)&#219;&#164;N           > E0 29 DB A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024EA4DC6000, 16 bytes long.
 Data: <&#184;)&#219;&#164;N           > B8 29 DB A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024EA4DC1E50, 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 0x0000024EA4DC5A60, 16 bytes long.
 Data: < )&#219;&#164;N           > 90 29 DB A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024EA4DB2990, 320 bytes long.
 Data: <`Z&#220;&#164;N   P &#220;&#164;N   > 60 5A DC A4 4E 02 00 00 50 1E DC A4 4E 02 00 00 
{275} normal block at 0x0000024EA4DC5B00, 16 bytes long.
 Data: <0j&#220;&#164;N           > 30 6A DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024EA4DC5C90, 16 bytes long.
 Data: < j&#220;&#164;N           > 08 6A DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024EA4DC1730, 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 0x0000024EA4DC5970, 16 bytes long.
 Data: <&#224;i&#220;&#164;N           > E0 69 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024EA4DC15B0, 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 0x0000024EA4DC62D0, 16 bytes long.
 Data: <(i&#220;&#164;N           > 28 69 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024EA4DC5BA0, 16 bytes long.
 Data: < i&#220;&#164;N           > 00 69 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024EA4DC6320, 16 bytes long.
 Data: <&#216;h&#220;&#164;N           > D8 68 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024EA4DC5E70, 16 bytes long.
 Data: <&#176;h&#220;&#164;N           > B0 68 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024EA4DC6370, 16 bytes long.
 Data: < h&#220;&#164;N           > 88 68 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024EA4DC5830, 16 bytes long.
 Data: <`h&#220;&#164;N           > 60 68 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024EA4DC5D30, 16 bytes long.
 Data: <&#176;V&#220;&#164;N           > B0 56 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024EA4DC56B0, 40 bytes long.
 Data: <0]&#220;&#164;N     &#194;&#166;N   > 30 5D DC A4 4E 02 00 00 00 8D C2 A6 4E 02 00 00 
{261} normal block at 0x0000024EA4DC60A0, 16 bytes long.
 Data: <@h&#220;&#164;N           > 40 68 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024EA4DC66E0, 16 bytes long.
 Data: < h&#220;&#164;N           > 18 68 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024EA4DC1A90, 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 0x0000024EA4DC6280, 16 bytes long.
 Data: <&#240;g&#220;&#164;N           > F0 67 DC A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024EA4DC67F0, 992 bytes long.
 Data: < b&#220;&#164;N     &#220;&#164;N   > 80 62 DC A4 4E 02 00 00 90 1A DC A4 4E 02 00 00 
{93} normal block at 0x0000024EA4DC1910, 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 0x0000024EA4DBDDD0, 16 bytes long.
 Data: <`&#228;&#218;&#164;N           > 60 E4 DA A4 4E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024EA4DAE460, 40 bytes long.
 Data: <&#208;&#221;&#219;&#164;N     &#220;&#164;N   > D0 DD DB A4 4E 02 00 00 10 19 DC A4 4E 02 00 00 
{70} normal block at 0x0000024EA4DBD420, 16 bytes long.
 Data: < &#234;f&#252;&#247;           > 80 EA 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024EA4DBD290, 16 bytes long.
 Data: <@&#233;f&#252;&#247;           > 40 E9 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024EA4DBD330, 16 bytes long.
 Data: <&#248;Wc&#252;&#247;           > F8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024EA4DBD380, 16 bytes long.
 Data: <&#216;Wc&#252;&#247;           > D8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024EA4DBDD30, 16 bytes long.
 Data: <P c&#252;&#247;           > 50 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024EA4DBD650, 16 bytes long.
 Data: <0 c&#252;&#247;           > 30 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024EA4DBD600, 16 bytes long.
 Data: <&#224; c&#252;&#247;           > E0 02 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024EA4DBD790, 16 bytes long.
 Data: <  c&#252;&#247;           > 10 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024EA4DBD240, 16 bytes long.
 Data: <p c&#252;&#247;           > 70 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024EA4DBD2E0, 16 bytes long.
 Data: < &#192;a&#252;&#247;           > 18 C0 61 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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