Task 38626115

Name MCL1_RE_A10_A33_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND8000_0
Workunit 31576223
Created 24 Apr 2026, 8:57:48 UTC
Sent 24 Apr 2026, 8:57:52 UTC
Report deadline 29 Apr 2026, 8:57:52 UTC
Received 24 Apr 2026, 21:11:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 2 hours 21 min 9 sec
CPU time 2 hours 21 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.98 MB
Peak swap size 9.66 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
20:51:44 (11368): wrapper (7.9.26016): starting
20:51:44 (11368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A33_0.pdb
QB_A10_A33_0.xml
QB_A10_A33.inpcrd
QB_A10_A33_input.yaml
QB_A10_A33.pdb
QB_A10_A33.prmtop
QB_A10_A33_sys.xml
run.bat
run.sh
20:51:45 (11368): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:51:45 (11368): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
23:10:10 (11368): C:/Windows/system32/cmd.exe exited; CPU time 8469.640625
23:10:10 (11368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 141443217 bytes.
Dumping objects ->
{3835650} normal block at 0x00000185A7D9B130, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x00000185A7D9AFE0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x00000185A6065120, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x00000185A60650B0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x00000185A6065660, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x00000185A7D868B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x00000185A7D99510, 195 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) : {3835561} normal block at 0x00000185A605B210, 8 bytes long.
 Data: <   &#166;&#133;   > 00 00 02 A6 85 01 00 00 
{3834735} normal block at 0x00000185A7D99E10, 195 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 0x00000185A605AFE0, 8 bytes long.
 Data: <&#224;Q&#222;&#167;&#133;   > E0 51 DE A7 85 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000185A60511F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000185A6051E20, 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 0x00000185A6065F90, 16 bytes long.
 Data: <&#168;o &#166;&#133;           > A8 6F 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000185A6066210, 16 bytes long.
 Data: < o &#166;&#133;           > 80 6F 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000185A60604D0, 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 0x00000185A6065F40, 16 bytes long.
 Data: <Xo &#166;&#133;           > 58 6F 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000185A6066BC0, 16 bytes long.
 Data: <0o &#166;&#133;           > 30 6F 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000185A6066A80, 16 bytes long.
 Data: < o &#166;&#133;           > 08 6F 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000185A6066B20, 16 bytes long.
 Data: <&#224;n &#166;&#133;           > E0 6E 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000185A6065430, 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 0x00000185A6066350, 16 bytes long.
 Data: < &#242; &#166;&#133;           > 98 F2 04 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000185A605FBD0, 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 0x00000185A6066300, 16 bytes long.
 Data: <p&#242; &#166;&#133;           > 70 F2 04 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000185A6066030, 16 bytes long.
 Data: <H&#242; &#166;&#133;           > 48 F2 04 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000185A60664E0, 16 bytes long.
 Data: < &#242; &#166;&#133;           > 20 F2 04 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000185A60669E0, 16 bytes long.
 Data: <&#248;&#241; &#166;&#133;           > F8 F1 04 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000185A6065EA0, 16 bytes long.
 Data: <&#208;&#241; &#166;&#133;           > D0 F1 04 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000185A6066260, 16 bytes long.
 Data: <&#168;&#241; &#166;&#133;           > A8 F1 04 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000185A6060650, 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 0x00000185A6065DB0, 16 bytes long.
 Data: < &#241; &#166;&#133;           > 80 F1 04 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000185A604F180, 320 bytes long.
 Data: <&#176;] &#166;&#133;   P  &#166;&#133;   > B0 5D 06 A6 85 01 00 00 50 06 06 A6 85 01 00 00 
{274} normal block at 0x00000185A6066990, 16 bytes long.
 Data: <&#192;n &#166;&#133;           > C0 6E 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000185A6065E50, 16 bytes long.
 Data: < n &#166;&#133;           > 98 6E 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000185A60603B0, 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 0x00000185A6066940, 16 bytes long.
 Data: <pn &#166;&#133;           > 70 6E 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000185A6060470, 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 0x00000185A60668F0, 16 bytes long.
 Data: <&#184;m &#166;&#133;           > B8 6D 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000185A60661C0, 16 bytes long.
 Data: < m &#166;&#133;           > 90 6D 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000185A6066170, 16 bytes long.
 Data: <hm &#166;&#133;           > 68 6D 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000185A6066800, 16 bytes long.
 Data: <@m &#166;&#133;           > 40 6D 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000185A60667B0, 16 bytes long.
 Data: < m &#166;&#133;           > 18 6D 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000185A6065E00, 16 bytes long.
 Data: <&#240;l &#166;&#133;           > F0 6C 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000185A6066440, 16 bytes long.
 Data: <PS &#166;&#133;           > 50 53 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000185A6065350, 40 bytes long.
 Data: <@d &#166;&#133;   &#176;h&#216;&#167;&#133;   > 40 64 06 A6 85 01 00 00 B0 68 D8 A7 85 01 00 00 
{260} normal block at 0x00000185A60668A0, 16 bytes long.
 Data: <&#208;l &#166;&#133;           > D0 6C 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000185A60662B0, 16 bytes long.
 Data: <&#168;l &#166;&#133;           > A8 6C 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000185A6060230, 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 0x00000185A60663A0, 16 bytes long.
 Data: < l &#166;&#133;           > 80 6C 06 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000185A6066C80, 992 bytes long.
 Data: <&#160;c &#166;&#133;   0  &#166;&#133;   > A0 63 06 A6 85 01 00 00 30 02 06 A6 85 01 00 00 
{92} normal block at 0x00000185A6060170, 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 0x00000185A605B1C0, 16 bytes long.
 Data: <&#240;  &#166;&#133;           > F0 01 05 A6 85 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000185A60501F0, 40 bytes long.
 Data: <&#192;&#177; &#166;&#133;   p  &#166;&#133;   > C0 B1 05 A6 85 01 00 00 70 01 06 A6 85 01 00 00 
{69} normal block at 0x00000185A605B530, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 14 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000185A605AE50, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 14 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000185A605AAE0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000185A605B120, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000185A605AA90, 16 bytes long.
 Data: <P   &#246;           > 50 04 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000185A605AA40, 16 bytes long.
 Data: <0   &#246;           > 30 04 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000185A605B3A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000185A605B800, 16 bytes long.
 Data: <    &#246;           > 10 04 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000185A605B8F0, 16 bytes long.
 Data: <p   &#246;           > 70 04 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000185A605B5D0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 0F 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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