Task 38611106

Name p38_A27_A31_r0_1-QUICO_ATM_OpenFF_p38-4-6-RND3808_0
Workunit 31563891
Created 15 Apr 2026, 16:05:37 UTC
Sent 15 Apr 2026, 16:05:41 UTC
Report deadline 20 Apr 2026, 16:05:41 UTC
Received 16 Apr 2026, 4:37:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652062
Run time 7 hours 27 min 30 sec
CPU time 7 hours 27 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.57 MB
Peak swap size 18.92 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
23:22:58 (22612): wrapper (7.9.26016): starting
23:22:58 (22612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
23:23:00 (22612): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:23:00 (22612): 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:\Boinc\004\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:\Boinc\004\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
06:37:14 (22612): C:/Windows/system32/cmd.exe exited; CPU time 26850.671875
06:37:14 (22612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 794576427 bytes.
Dumping objects ->
{3835279} normal block at 0x000001D1B9A59460, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835268} normal block at 0x000001D1BB8364B0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835257} normal block at 0x000001D1BB836810, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835246} normal block at 0x000001D1BB8366F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x000001D1BB835FD0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835204} normal block at 0x000001D1B9A592A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835193} normal block at 0x000001D1B9A7FDC0, 140 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) : {3835190} normal block at 0x000001D1B9A29E20, 8 bytes long.
 Data: <  &#149;&#185;&#209;   > 00 00 95 B9 D1 01 00 00 
{3834554} normal block at 0x000001D1B9A81210, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001D1B9A2A5A0, 8 bytes long.
 Data: < B&#132;&#187;&#209;   > 20 42 84 BB D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D1B9A34E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D1B9A1B500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D1B9A35DC0, 16 bytes long.
 Data: < o&#163;&#185;&#209;           > 18 6F A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D1B9A35E60, 16 bytes long.
 Data: <&#240;n&#163;&#185;&#209;           > F0 6E A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1B9A30CC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D1B9A36680, 16 bytes long.
 Data: <&#200;n&#163;&#185;&#209;           > C8 6E A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D1B9A361D0, 16 bytes long.
 Data: <&#160;n&#163;&#185;&#209;           > A0 6E A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D1B9A35C80, 16 bytes long.
 Data: <xn&#163;&#185;&#209;           > 78 6E A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D1B9A35C30, 16 bytes long.
 Data: <Pn&#163;&#185;&#209;           > 50 6E A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D1B9A2F380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D1B9A362C0, 16 bytes long.
 Data: <H&#253;&#162;&#185;&#209;           > 48 FD A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D1B9A304E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D1B9A36A90, 16 bytes long.
 Data: < &#253;&#162;&#185;&#209;           > 20 FD A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D1B9A36540, 16 bytes long.
 Data: <&#248;&#252;&#162;&#185;&#209;           > F8 FC A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1B9A35F50, 16 bytes long.
 Data: <&#208;&#252;&#162;&#185;&#209;           > D0 FC A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D1B9A36130, 16 bytes long.
 Data: <&#168;&#252;&#162;&#185;&#209;           > A8 FC A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D1B9A36590, 16 bytes long.
 Data: < &#252;&#162;&#185;&#209;           > 80 FC A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1B9A35D70, 16 bytes long.
 Data: <X&#252;&#162;&#185;&#209;           > 58 FC A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D1B9A30A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D1B9A36450, 16 bytes long.
 Data: <0&#252;&#162;&#185;&#209;           > 30 FC A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D1B9A2FC30, 320 bytes long.
 Data: <Pd&#163;&#185;&#209;     &#163;&#185;&#209;   > 50 64 A3 B9 D1 01 00 00 80 0A A3 B9 D1 01 00 00 
{270} normal block at 0x000001D1B9A35CD0, 16 bytes long.
 Data: <0n&#163;&#185;&#209;           > 30 6E A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D1B9A36A40, 16 bytes long.
 Data: < n&#163;&#185;&#209;           > 08 6E A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D1B9A30BA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D1B9A369A0, 16 bytes long.
 Data: <&#224;m&#163;&#185;&#209;           > E0 6D A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D1B9A30B40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D1B9A360E0, 16 bytes long.
 Data: <(m&#163;&#185;&#209;           > 28 6D A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D1B9A36900, 16 bytes long.
 Data: < m&#163;&#185;&#209;           > 00 6D A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D1B9A364A0, 16 bytes long.
 Data: <&#216;l&#163;&#185;&#209;           > D8 6C A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D1B9A36180, 16 bytes long.
 Data: <&#176;l&#163;&#185;&#209;           > B0 6C A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D1B9A368B0, 16 bytes long.
 Data: < l&#163;&#185;&#209;           > 88 6C A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D1B9A36810, 16 bytes long.
 Data: <`l&#163;&#185;&#209;           > 60 6C A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D1B9A36400, 16 bytes long.
 Data: < &#243;&#162;&#185;&#209;           > 10 F3 A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D1B9A2F310, 40 bytes long.
 Data: < d&#163;&#185;&#209;   &#160;&#146;&#165;&#185;&#209;   > 00 64 A3 B9 D1 01 00 00 A0 92 A5 B9 D1 01 00 00 
{256} normal block at 0x000001D1B9A36860, 16 bytes long.
 Data: <@l&#163;&#185;&#209;           > 40 6C A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D1B9A35D20, 16 bytes long.
 Data: < l&#163;&#185;&#209;           > 18 6C A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D1B9A30480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D1B9A36090, 16 bytes long.
 Data: <&#240;k&#163;&#185;&#209;           > F0 6B A3 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D1B9A36BF0, 992 bytes long.
 Data: < `&#163;&#185;&#209;     &#163;&#185;&#209;   > 90 60 A3 B9 D1 01 00 00 80 04 A3 B9 D1 01 00 00 
{88} normal block at 0x000001D1B9A308A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D1B9A2A550, 16 bytes long.
 Data: <`&#244;&#162;&#185;&#209;           > 60 F4 A2 B9 D1 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D1B9A2F460, 40 bytes long.
 Data: <P&#165;&#162;&#185;&#209;   &#160; &#163;&#185;&#209;   > 50 A5 A2 B9 D1 01 00 00 A0 08 A3 B9 D1 01 00 00 
{65} normal block at 0x000001D1B9A2A000, 16 bytes long.
 Data: < &#234;&#194;&#166;&#246;           > 80 EA C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D1B9A2AAF0, 16 bytes long.
 Data: <@&#233;&#194;&#166;&#246;           > 40 E9 C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D1B9A2A0F0, 16 bytes long.
 Data: <&#248;W&#191;&#166;&#246;           > F8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D1B9A29E70, 16 bytes long.
 Data: <&#216;W&#191;&#166;&#246;           > D8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D1B9A2A6E0, 16 bytes long.
 Data: <P &#191;&#166;&#246;           > 50 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D1B9A2AC30, 16 bytes long.
 Data: <0 &#191;&#166;&#246;           > 30 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D1B9A2A280, 16 bytes long.
 Data: <&#224; &#191;&#166;&#246;           > E0 02 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D1B9A2A230, 16 bytes long.
 Data: <  &#191;&#166;&#246;           > 10 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D1B9A2A370, 16 bytes long.
 Data: <p &#191;&#166;&#246;           > 70 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D1B9A2A1E0, 16 bytes long.
 Data: < &#192;&#189;&#166;&#246;           > 18 C0 BD A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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